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

• ChemBase编号: 522622
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(=O)n(nc1CC1CCN(c2nc(ccn2)C)CC1)C)c1ccccc1
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-15-8-11-21-19(22-15)25-12-9-16(10-13-25)14-18-23-24(2)20(27)26(18)17-6-4-3-5-7-17/h3-8,11,16H,9-10,12-14H2,1-2H3
• InChIKey: ASDFDPGNEKPORF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.81
• LOG S: -3.4
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.9802728
• LogD (pH = 7.4): 2.9982116
• Log P: 2.9984455
• 摩尔折射率: 104.7383 cm^3
• 极化性: 39.21169 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0