N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 424454
• 分子式: C16H15F3N6
• 平均质量: 348.3257096
• 单一同位素质量: 348.13102917
• SMILES: n1(c(nnc1)CNc1nc(C(F)(F)F)ncc1)CCc1ccccc1
• Canonical SMILES: FC(c1nccc(n1)NCc1nncn1CCc1ccccc1)(F)F
• InChI: InChI=1S/C16H15F3N6/c17-16(18,19)15-20-8-6-13(23-15)21-10-14-24-22-11-25(14)9-7-12-4-2-1-3-5-12/h1-6,8,11H,7,9-10H2,(H,20,21,23)
• InChIKey: ABNUGRUUZMDOPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.219118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6627367
• LogD (pH = 7.4): 2.662902
• Log P: 2.6629043
• 摩尔折射率: 90.2391 cm^3
• 极化性: 31.306667 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.39
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7