5-[1-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 359694
• 分子式: C14H12ClN5O2
• 平均质量: 317.73038
• 单一同位素质量: 317.06795233
• SMILES: c1(c2c(=O)[nH]c(=O)n(c2)C)n(nc(n1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1nc(nc1c1cn(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C14H12ClN5O2/c1-8-16-12(11-7-19(2)14(22)17-13(11)21)20(18-8)10-5-3-4-9(15)6-10/h3-7H,1-2H3,(H,17,21,22)
• InChIKey: IZXWQUCZENFRCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-[1-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.278606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2583525
• LogD (pH = 7.4): 2.2527683
• Log P: 2.2584248
• 摩尔折射率: 81.7603 cm^3
• 极化性: 30.94134 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.65
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 2