5-acetyl-N-(1H-1,3-benzodiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 832728
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N6O2/c1-12(25)23-7-4-8-24-13(11-23)9-16(22-24)18(26)19-10-17-20-14-5-2-3-6-15(14)21-17/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,19,26)(H,20,21)
• InChIKey: BERDKPLGKOWRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(1H-1,3-benzodiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-(1H-1,3-benzodiazol-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.473665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20393032
• LogD (pH = 7.4): -0.079992056
• Log P: -0.07810266
• 摩尔折射率: 107.0024 cm^3
• 极化性: 37.260845 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.63
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3