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

• ChemBase编号: 841506
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nccc1)OC)C2)CC1CC1)C(=O)O
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C18H20N4O4/c1-26-16-12(3-2-7-19-16)17(23)21-8-6-14-13(10-21)15(18(24)25)20-22(14)9-11-4-5-11/h2-3,7,11H,4-6,8-10H2,1H3,(H,24,25)
• InChIKey: UCGHLBRQGMDASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2-methoxypyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(2-methoxypyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(2-methoxypyridin-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: 3.1472316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.143154
• LogD (pH = 7.4): -2.2587874
• Log P: 1.0032214
• 摩尔折射率: 105.1893 cm^3
• 极化性: 34.975933 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.17
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5