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2-methyl-N-(2-{7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
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ChemBase ID:
350168
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Molecular Formular:
C22H28N6OS
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Molecular Mass:
424.56232
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Monoisotopic Mass:
424.20453055
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SMILES and InChIs
SMILES:
n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1nc(cs1)c1ccccc1)CC2
Canonical SMILES:
O=C(C(C)C)NCCc1nnc2n1CCN(CC2)Cc1scc(n1)c1ccccc1
InChI:
InChI=1S/C22H28N6OS/c1-16(2)22(29)23-10-8-19-25-26-20-9-11-27(12-13-28(19)20)14-21-24-18(15-30-21)17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H,23,29)
InChIKey:
YKLHHRMVCFIPPT-UHFFFAOYSA-N
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Cite this record
CBID:350168 http://www.chembase.cn/molecule-350168.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-N-(2-{7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
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IUPAC Traditional name
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2-methyl-N-(2-{7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
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Synonyms
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2-methyl-N-(2-{7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.281234
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.5713547
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LogD (pH = 7.4)
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2.0063581
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Log P
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2.1858757
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Molar Refractivity
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119.783 cm3
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Polarizability
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46.68047 Å3
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Polar Surface Area
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75.94 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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0.83
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LOG S
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-4.55
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Polar Surface Area
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75.94 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent