5-methyl-1-({3-methyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 444791
• 分子式: C16H14F3N5O2
• 平均质量: 365.3098696
• 单一同位素质量: 365.10995937
• SMILES: c1(n(nc(n1)C)c1ccc(C(F)(F)F)cc1)Cn1c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: Cc1nn(c(n1)Cn1cc(C)c(=O)[nH]c1=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N5O2/c1-9-7-23(15(26)21-14(9)25)8-13-20-10(2)22-24(13)12-5-3-11(4-6-12)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,25,26)
• InChIKey: GJDVWEXOAWQIHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.003769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6356208
• LogD (pH = 7.4): 2.634712
• Log P: 2.6357846
• 摩尔折射率: 87.2966 cm^3
• 极化性: 31.991724 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.48
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 4