5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 864509
• 分子式: C16H15ClN6O3
• 平均质量: 374.7817
• 单一同位素质量: 374.08941605
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1Cc2n(nc(c2)C(=O)O)CCC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C16H15ClN6O3/c1-9-6-18-14-12(17)13(20-23(14)7-9)15(24)21-3-2-4-22-10(8-21)5-11(19-22)16(25)26/h5-7H,2-4,8H2,1H3,(H,25,26)
• InChIKey: ZDPXWNDFKRJYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-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: 3.1651816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85215974
• LogD (pH = 7.4): -1.9930096
• Log P: 1.4584838
• 摩尔折射率: 115.2935 cm^3
• 极化性: 34.505585 Å^3
• 极化表面积: 105.62 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.21
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 2