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N-(3-methyl-1-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
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ChemBase ID:
470130
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Molecular Formular:
C19H29N5O2
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Molecular Mass:
359.46586
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Monoisotopic Mass:
359.23212519
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SMILES and InChIs
SMILES:
c1(n2c(nn1)CCN(Cc1oc(cc1)C)CC2)C(NC(=O)C)CC(C)C
Canonical SMILES:
CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(o1)C)NC(=O)C)C
InChI:
InChI=1S/C19H29N5O2/c1-13(2)11-17(20-15(4)25)19-22-21-18-7-8-23(9-10-24(18)19)12-16-6-5-14(3)26-16/h5-6,13,17H,7-12H2,1-4H3,(H,20,25)
InChIKey:
IQTXWVGOXDPJLI-UHFFFAOYSA-N
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Cite this record
CBID:470130 http://www.chembase.cn/molecule-470130.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(3-methyl-1-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
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IUPAC Traditional name
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N-(3-methyl-1-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
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Synonyms
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N-(3-methyl-1-{7-[(5-methyl-2-furyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
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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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12.774884
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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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-1.2217616
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LogD (pH = 7.4)
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0.5011604
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Log P
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1.0229882
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Molar Refractivity
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102.2907 cm3
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Polarizability
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38.44417 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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6
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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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0.84
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LOG S
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-3.47
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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