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

• ChemBase编号: 761356
• 分子式: C17H18F3N7O
• 平均质量: 393.3663296
• 单一同位素质量: 393.15249289
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H18F3N7O/c1-3-26-11-21-23-15(26)10-25(2)16(28)14-9-27(24-22-14)8-12-5-4-6-13(7-12)17(18,19)20/h4-7,9,11H,3,8,10H2,1-2H3
• InChIKey: FGIPMKJBCSECFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6054777
• LogD (pH = 7.4): 1.6055948
• Log P: 1.6055963
• 摩尔折射率: 109.1604 cm^3
• 极化性: 34.53014 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.4
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7