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

• ChemBase编号: 396273
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2ccncc2)CC1)C)c1ccccc1
• Canonical SMILES: O=c1n(C)nc(n1c1ccccc1)CC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H25N5O/c1-24-21(27)26(19-5-3-2-4-6-19)20(23-24)15-17-9-13-25(14-10-17)16-18-7-11-22-12-8-18/h2-8,11-12,17H,9-10,13-16H2,1H3
• InChIKey: KDKKRCFKIQWZOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2567047
• LogD (pH = 7.4): 1.4671297
• Log P: 2.7274802
• 摩尔折射率: 105.4937 cm^3
• 极化性: 40.560158 Å^3
• 极化表面积: 52.04 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.01
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5