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

• ChemBase编号: 368073
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2ncncc2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(c1ccncn1)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-24-20(28)26(16-5-3-2-4-6-16)18(23-24)13-15-8-11-25(12-9-15)19(27)17-7-10-21-14-22-17/h2-7,10,14-15H,8-9,11-13H2,1H3
• InChIKey: JWHIDFGBIQXCDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-{[1-(pyrimidine-4-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-{[1-(pyrimidine-4-carbonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-{[1-(pyrimidin-4-ylcarbonyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7640861
• LogD (pH = 7.4): 1.7640882
• Log P: 1.7640882
• 摩尔折射率: 104.272 cm^3
• 极化性: 39.17294 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.67
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4