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

• ChemBase编号: 380220
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2[nH]c3c(c2C)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C20H25N5O2/c1-4-25-18(22-23(3)20(25)27)14-8-7-11-24(12-14)19(26)17-13(2)15-9-5-6-10-16(15)21-17/h5-6,9-10,14,21H,4,7-8,11-12H2,1-3H3
• InChIKey: WGEIBFFRRKNDKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.51763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5000882
• LogD (pH = 7.4): 2.500088
• Log P: 2.5000882
• 摩尔折射率: 104.2268 cm^3
• 极化性: 40.163055 Å^3
• 极化表面积: 72.01 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: 1
• Log P: -0.71
• LOG S: -2.58
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 3