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

• ChemBase编号: 434435
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C20H25N5O2/c1-3-25-17(22-23-20(25)27)12-14-8-10-24(11-9-14)19(26)18-13(2)15-6-4-5-7-16(15)21-18/h4-7,14,21H,3,8-12H2,1-2H3,(H,23,27)
• InChIKey: INTIYIRPZXDTMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517273
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3091023
• LogD (pH = 7.4): 2.3087997
• Log P: 2.309106
• 摩尔折射率: 104.0592 cm^3
• 极化性: 40.16306 Å^3
• 极化表面积: 80.8 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: 3
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.98
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 4