3-[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 833024
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c3[nH]c(c(c3ccc2)C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H25N5O2/c1-4-25-18(22-23-20(25)27)14-8-10-24(11-9-14)19(26)16-7-5-6-15-12(2)13(3)21-17(15)16/h5-7,14,21H,4,8-11H2,1-3H3,(H,23,27)
• InChIKey: JQCOMRUTZORWOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-4-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.400061
• LogD (pH = 7.4): 2.399753
• Log P: 2.400065
• 摩尔折射率: 104.7563 cm^3
• 极化性: 40.080345 Å^3
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.92
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 3