5-(1H-indazole-3-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 384490
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c3c1cccc3)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1n[nH]c2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C19H21N5O3/c1-11(2)9-24-15-7-8-23(10-13(15)17(22-24)19(26)27)18(25)16-12-5-3-4-6-14(12)20-21-16/h3-6,11H,7-10H2,1-2H3,(H,20,21)(H,26,27)
• InChIKey: CJWFJKWWDMTHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indazole-3-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(1H-indazole-3-carbonyl)-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(1H-indazol-3-ylcarbonyl)-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1322303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18984748
• LogD (pH = 7.4): -1.3059897
• Log P: 2.1514082
• 摩尔折射率: 112.0148 cm^3
• 极化性: 38.32005 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.36
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4