5-[2-(1H-1,3-benzodiazol-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 629788
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1Cc2n(nc(c2)C(=O)O)CCC1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C18H19N5O3/c1-12(22-11-19-14-5-2-3-6-16(14)22)17(24)21-7-4-8-23-13(10-21)9-15(20-23)18(25)26/h2-3,5-6,9,11-12H,4,7-8,10H2,1H3,(H,25,26)
• InChIKey: HKMJENFPBHMVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1H-1,3-benzodiazol-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[2-(1,3-benzodiazol-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[2-(1H-benzimidazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1632802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25978208
• LogD (pH = 7.4): -1.736617
• Log P: 0.04462021
• 摩尔折射率: 105.2334 cm^3
• 极化性: 36.767155 Å^3
• 极化表面积: 93.25 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.61
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3