2-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 405288
• 分子式: C13H12F3N7
• 平均质量: 323.2764896
• 单一同位素质量: 323.11062808
• SMILES: c1(nnn(c1)CCc1nc(C(F)(F)F)cc(n1)C)c1ncc[nH]1
• Canonical SMILES: Cc1nc(CCn2nnc(c2)c2[nH]ccn2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N7/c1-8-6-10(13(14,15)16)20-11(19-8)2-5-23-7-9(21-22-23)12-17-3-4-18-12/h3-4,6-7H,2,5H2,1H3,(H,17,18)
• InChIKey: WBGZTMWNDRLTNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{2-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4-methyl-6-(trifluoromethyl)pyrimidine

理论计算性质

Provided by Chembridge

• LOG S: -2.2
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.75

JChem

• 摩尔折射率: 96.683 cm^3
• 极化性: 27.690723 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.964812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9248077
• LogD (pH = 7.4): 2.016351
• Log P: 2.017789