6-[1-(2-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 832166
• 分子式: C15H14ClN5O2
• 平均质量: 331.75696
• 单一同位素质量: 331.08360239
• SMILES: c1(n(nc(n1)C)c1c(Cl)cccc1)c1n(c(=O)n(c(=O)c1)C)C
• Canonical SMILES: Cc1nn(c(n1)c1cc(=O)n(c(=O)n1C)C)c1ccccc1Cl
• InChI: InChI=1S/C15H14ClN5O2/c1-9-17-14(12-8-13(22)20(3)15(23)19(12)2)21(18-9)11-7-5-4-6-10(11)16/h4-8H,1-3H3
• InChIKey: VJGMMAZBXDHCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[1-(2-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.79
• 极化表面积: 74.71 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6850215
• LogD (pH = 7.4): 1.6850235
• Log P: 1.6850235
• 摩尔折射率: 87.888 cm^3
• 极化性: 32.78575 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2