N-[4-(1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide

• ChemBase编号: 467071
• 分子式: C17H15F3N6O
• 平均质量: 376.3358096
• 单一同位素质量: 376.12594379
• SMILES: n1nc(cn1Cc1nc(C(F)(F)F)cc(n1)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)Cc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N6O/c1-10-7-15(17(18,19)20)23-16(21-10)9-26-8-14(24-25-26)12-3-5-13(6-4-12)22-11(2)27/h3-8H,9H2,1-2H3,(H,22,27)
• InChIKey: QFWBXOGNNUKRRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9186096
• LogD (pH = 7.4): 2.9186583
• Log P: 2.918659
• 摩尔折射率: 103.9264 cm^3
• 极化性: 34.51473 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.52
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4