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

• ChemBase编号: 455666
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2[nH]c3c(c2)cccc3)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2cc3c([nH]2)cccc3)nn(c1=O)C
• InChI: InChI=1S/C20H27N5O/c1-3-25-19(22-23(2)20(25)26)12-15-8-10-24(11-9-15)14-17-13-16-6-4-5-7-18(16)21-17/h4-7,13,15,21H,3,8-12,14H2,1-2H3
• InChIKey: ZNTLAZBBRXDGTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38138714
• LogD (pH = 7.4): 1.3156935
• Log P: 2.6627653
• 摩尔折射率: 103.5856 cm^3
• 极化性: 40.77834 Å^3
• 极化表面积: 54.94 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.41
• 极化表面积: 58.85 Å^2
• 可自由旋转的化学键: 5