1-{[1-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 853302
• 分子式: C14H12ClN5O
• 平均质量: 301.73098
• 单一同位素质量: 301.07303771
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)Cl)Cn1c(=O)nccc1
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1Cn1cccnc1=O)C
• InChI: InChI=1S/C14H12ClN5O/c1-10-17-13(9-19-8-2-7-16-14(19)21)20(18-10)12-5-3-11(15)4-6-12/h2-8H,9H2,1H3
• InChIKey: RRILHUPRFOSBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}pyrimidin-2-one
• 别名: 1-{[1-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3099258
• LogD (pH = 7.4): 2.3100743
• Log P: 2.3100762
• 摩尔折射率: 80.8801 cm^3
• 极化性: 30.335344 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.38
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3