5-methyl-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-indole-2-carboxylic acid

• ChemBase编号: 636254
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(CN1CCCC(C1)c1ccn[nH]1)c([nH]2)C(=O)O
• InChI: InChI=1S/C19H22N4O2/c1-12-4-5-17-14(9-12)15(18(21-17)19(24)25)11-23-8-2-3-13(10-23)16-6-7-20-22-16/h4-7,9,13,21H,2-3,8,10-11H2,1H3,(H,20,22)(H,24,25)
• InChIKey: PGBFYIJAPORMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-indole-2-carboxylic acid
• IUPAC传统名: 5-methyl-3-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}-1H-indole-2-carboxylic acid
• 别名: 5-methyl-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1991968
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.16916384
• LogD (pH = 7.4): -0.16905922
• Log P: -0.16796428
• 摩尔折射率: 98.1908 cm^3
• 极化性: 37.79547 Å^3
• 极化表面积: 85.01 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: 4
• 质子供体: 3
• Log P: 2.9
• LOG S: -4.14
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4