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

• ChemBase编号: 418893
• 分子式: C22H23F3N4O
• 平均质量: 416.4394296
• 单一同位素质量: 416.18239604
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C22H23F3N4O/c1-2-3-12-28(14-17-8-5-4-6-9-17)21(30)20-16-29(27-26-20)15-18-10-7-11-19(13-18)22(23,24)25/h4-11,13,16H,2-3,12,14-15H2,1H3
• InChIKey: GXXSPGHNSSXWOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3547664
• LogD (pH = 7.4): 5.3547664
• Log P: 5.3547664
• 摩尔折射率: 120.8907 cm^3
• 极化性: 40.270367 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -6.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6