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N-({5-[(2-methyl-1,3-oxazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
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ChemBase ID:
360155
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Molecular Formular:
C18H25N5O2
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Molecular Mass:
343.4234
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Monoisotopic Mass:
343.20082507
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SMILES and InChIs
SMILES:
c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1nc(oc1)C
Canonical SMILES:
O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1coc(n1)C
InChI:
InChI=1S/C18H25N5O2/c1-13-20-16(12-25-13)10-22-6-3-7-23-17(11-22)8-15(21-23)9-19-18(24)14-4-2-5-14/h8,12,14H,2-7,9-11H2,1H3,(H,19,24)
InChIKey:
DVMGSIZICGOMLR-UHFFFAOYSA-N
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Cite this record
CBID:360155 http://www.chembase.cn/molecule-360155.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({5-[(2-methyl-1,3-oxazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
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IUPAC Traditional name
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N-({5-[(2-methyl-1,3-oxazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
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Synonyms
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N-({5-[(2-methyl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
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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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13.588221
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.33582425
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LogD (pH = 7.4)
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0.25588018
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Log P
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0.2722915
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Molar Refractivity
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104.9137 cm3
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Polarizability
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35.946835 Å3
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Polar Surface Area
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76.19 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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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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Log P
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-1.05
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LOG S
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-2.12
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Polar Surface Area
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76.19 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent