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

• ChemBase编号: 845036
• 分子式: C19H18F3N5O
• 平均质量: 389.3743296
• 单一同位素质量: 389.14634488
• SMILES: c1(n(ccn1)CCc1nc(C(F)(F)F)cc(n1)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1CCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N5O/c1-12-11-16(19(20,21)22)26-17(24-12)7-9-27-10-8-23-18(27)14-3-5-15(6-4-14)25-13(2)28/h3-6,8,10-11H,7,9H2,1-2H3,(H,25,28)
• InChIKey: SQFWUQNOHMPXLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.006079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7236173
• LogD (pH = 7.4): 3.3342023
• Log P: 3.3570073
• 摩尔折射率: 109.5543 cm^3
• 极化性: 36.44406 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.27
• LOG S: -3.98
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6