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

• ChemBase编号: 717673
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)C)C
• InChI: InChI=1S/C16H20F3N5O/c1-22(2)8-9-23(3)15(25)14-11-24(21-20-14)10-12-6-4-5-7-13(12)16(17,18)19/h4-7,11H,8-10H2,1-3H3
• InChIKey: OXBJGDQQHHJYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-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): -0.5296235
• LogD (pH = 7.4): 1.225693
• Log P: 2.325039
• 摩尔折射率: 100.4236 cm^3
• 极化性: 32.33541 Å^3
• 极化表面积: 54.26 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: 0.33
• LOG S: -3.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7