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

• ChemBase编号: 580230
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2c([nH]c3c2cc(cc3)C)C(=O)O)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1c([nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C20H25N5O3/c1-3-25-18(22-23-20(25)28)13-5-4-8-24(10-13)11-15-14-9-12(2)6-7-16(14)21-17(15)19(26)27/h6-7,9,13,21H,3-5,8,10-11H2,1-2H3,(H,23,28)(H,26,27)
• InChIKey: YXPGGGYNSAUICH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.191636
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.15375677
• LogD (pH = 7.4): -0.17075084
• Log P: -0.1530794
• 摩尔折射率: 106.2572 cm^3
• 极化性: 41.186016 Å^3
• 极化表面积: 101.03 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: 5
• 质子供体: 3
• Log P: 1.43
• LOG S: -3.22
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 5