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

• ChemBase编号: 540594
• 分子式: C18H19F3N6O
• 平均质量: 392.3782696
• 单一同位素质量: 392.15724392
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H19F3N6O/c1-3-26-9-8-22-16(26)12-25(2)17(28)15-11-27(24-23-15)10-13-6-4-5-7-14(13)18(19,20)21/h4-9,11H,3,10,12H2,1-2H3
• InChIKey: BXBUOVAVOGBFRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0317736
• LogD (pH = 7.4): 2.5493913
• Log P: 2.566048
• 摩尔折射率: 108.9442 cm^3
• 极化性: 35.330906 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.5
• LOG S: -2.49
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7