5-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 454078
• 分子式: C14H13ClN4O4
• 平均质量: 336.73042
• 单一同位素质量: 336.0625326
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(c(=O)[nH]c1)Cl)CCC2)C(=O)O
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C14H13ClN4O4/c15-10-4-8(6-16-12(10)20)13(21)18-2-1-3-19-9(7-18)5-11(17-19)14(22)23/h4-6H,1-3,7H2,(H,16,20)(H,22,23)
• InChIKey: UPRWTNROGQHLGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-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: 3.165347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5534003
• LogD (pH = 7.4): -3.6996648
• Log P: -0.24268673
• 摩尔折射率: 93.6255 cm^3
• 极化性: 30.42913 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.81
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 2