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

• ChemBase编号: 713328
• 分子式: C18H16F3N5O
• 平均质量: 375.3477496
• 单一同位素质量: 375.13069482
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)Cc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1Cc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N5O/c1-11-9-15(18(19,20)21)25-16(23-11)10-26-8-7-22-17(26)13-3-5-14(6-4-13)24-12(2)27/h3-9H,10H2,1-2H3,(H,24,27)
• InChIKey: CRIQNOBXOIRCSX-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-imidazol-2-yl)phenyl]acetamide
• IUPAC传统名: N-[4-(1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}imidazol-2-yl)phenyl]acetamide
• 别名: N-[4-(1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-imidazol-2-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.003437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5647852
• LogD (pH = 7.4): 3.1460125
• Log P: 3.166227
• 摩尔折射率: 104.8549 cm^3
• 极化性: 34.695587 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.73
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5