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

• ChemBase编号: 352424
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(nn(c1CCN(C(=O)c1c(NC)cccc1)C2)CC1CC1)C(=O)O
• Canonical SMILES: CNc1ccccc1C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-20-15-5-3-2-4-13(15)18(24)22-9-8-16-14(11-22)17(19(25)26)21-23(16)10-12-6-7-12/h2-5,12,20H,6-11H2,1H3,(H,25,26)
• InChIKey: JWVSVGFNUNHGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(methylamino)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(methylamino)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[2-(methylamino)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2779832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23779017
• LogD (pH = 7.4): -1.3547386
• Log P: 1.6768237
• 摩尔折射率: 110.7633 cm^3
• 极化性: 36.273552 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.76
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5