1-methyl-5-[2-(3-phenylpyrrolidin-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 420527
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN1CC(CC1)c1ccccc1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-22-17-8-10-24(12-16(17)19(21-22)20(26)27)18(25)13-23-9-7-15(11-23)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,26,27)
• InChIKey: ORYBUZJXJJJZTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0557222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5897925
• LogD (pH = 7.4): -1.6772118
• Log P: -1.5916796
• 摩尔折射率: 113.4936 cm^3
• 极化性: 38.61997 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 1.18
• LOG S: -2.89
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4