N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 836418
• 分子式: C17H17F3N6O
• 平均质量: 378.3516896
• 单一同位素质量: 378.14159385
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H17F3N6O/c1-11-7-21-15(22-11)10-25(2)16(27)14-9-26(24-23-14)8-12-5-3-4-6-13(12)17(18,19)20/h3-7,9H,8,10H2,1-2H3,(H,21,22)
• InChIKey: MQBOKSBRNBYSEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4886415
• LogD (pH = 7.4): 2.0977304
• Log P: 2.116934
• 摩尔折射率: 103.8904 cm^3
• 极化性: 33.522995 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.81
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5