5-(1,5-dimethyl-1H-indazole-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 364067
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(nn(c1CCN(C(=O)c1nn(c3c1cc(cc3)C)C)C2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)C(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C18H19N5O3/c1-10-4-5-13-11(8-10)15(19-21(13)2)17(24)23-7-6-14-12(9-23)16(18(25)26)20-22(14)3/h4-5,8H,6-7,9H2,1-3H3,(H,25,26)
• InChIKey: SVJDJNROAQZGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-indazole-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(1,5-dimethylindazole-3-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(1,5-dimethyl-1H-indazol-3-yl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1326709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7966798
• LogD (pH = 7.4): -1.9124525
• Log P: 1.5442024
• 摩尔折射率: 118.5278 cm^3
• 极化性: 36.329212 Å^3
• 极化表面积: 93.25 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: 1
• Log P: -0.28
• LOG S: -2.85
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 2