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

• ChemBase编号: 609422
• 分子式: C17H16F3N5
• 平均质量: 347.3376496
• 单一同位素质量: 347.1357802
• SMILES: n1n(cc(n1)CCc1ccccc1)Cc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(Cn2nnc(c2)CCc2ccccc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N5/c1-12-9-15(17(18,19)20)22-16(21-12)11-25-10-14(23-24-25)8-7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3
• InChIKey: GVWFUQGOOHXIJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9715104
• LogD (pH = 7.4): 3.9715626
• Log P: 3.9715633
• 摩尔折射率: 98.2136 cm^3
• 极化性: 31.809675 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.64
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5