3-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 431986
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1c([nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C21H26N4O2/c1-3-14-11-22-24-19(14)15-6-8-25(9-7-15)12-17-16-10-13(2)4-5-18(16)23-20(17)21(26)27/h4-5,10-11,15,23H,3,6-9,12H2,1-2H3,(H,22,24)(H,26,27)
• InChIKey: OYPZLLHCHBDDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid
• 别名: 3-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2216356
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.74730396
• LogD (pH = 7.4): 0.74589795
• Log P: 0.74852675
• 摩尔折射率: 107.9318 cm^3
• 极化性: 41.403324 Å^3
• 极化表面积: 85.01 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: 3
• Log P: 3.48
• LOG S: -4.84
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5