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

• ChemBase编号: 646271
• 分子式: C21H24N4O5
• 平均质量: 412.43906
• 单一同位素质量: 412.17466989
• SMILES: c12c(nn(c1CCN(C(=O)C1CC(=O)NC1)C2)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)C1CNC(=O)C1)C(=O)O
• InChI: InChI=1S/C21H24N4O5/c1-30-15-4-2-13(3-5-15)6-9-25-17-7-8-24(12-16(17)19(23-25)21(28)29)20(27)14-10-18(26)22-11-14/h2-5,14H,6-12H2,1H3,(H,22,26)(H,28,29)
• InChIKey: DAHZCGPWOLLNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-(5-oxopyrrolidine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-5-(5-oxopyrrolidine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-5-[(5-oxopyrrolidin-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: 3.1321912
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1193724
• LogD (pH = 7.4): -3.234845
• Log P: 0.22186983
• 摩尔折射率: 119.4879 cm^3
• 极化性: 40.89701 Å^3
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.94
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 6