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

• ChemBase编号: 686905
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c12c(nn(c1CCN(C(=O)c1nn(c3c1cccc3)C)C2)C)C(=O)O
• Canonical SMILES: O=C(c1nn(c2c1cccc2)C)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C17H17N5O3/c1-20-12-6-4-3-5-10(12)14(18-20)16(23)22-8-7-13-11(9-22)15(17(24)25)19-21(13)2/h3-6H,7-9H2,1-2H3,(H,24,25)
• InChIKey: KTLAUILAAWTQMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1326542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3101012
• LogD (pH = 7.4): -2.4258738
• Log P: 1.030781
• 摩尔折射率: 113.4866 cm^3
• 极化性: 34.570843 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: -0.74
• LOG S: -2.35
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 2