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

• ChemBase编号: 413865
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2nc([nH]c2cc1)C)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccc2c(c1)nc([nH]2)C)C(=O)O)C
• InChI: InChI=1S/C20H23N5O3/c1-11(2)9-25-17-6-7-24(10-14(17)18(23-25)20(27)28)19(26)13-4-5-15-16(8-13)22-12(3)21-15/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,21,22)(H,27,28)
• InChIKey: YILGALCRPGZKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-isobutyl-5-[(2-methyl-1H-benzimidazol-5-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: 3.1302576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.029387826
• LogD (pH = 7.4): -1.3622532
• Log P: 0.2781705
• 摩尔折射率: 115.7229 cm^3
• 极化性: 40.07258 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: 0.51
• LOG S: -2.42
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4