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

• ChemBase编号: 406216
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O/c1-25(12-14-8-6-7-11-16(14)19(20,21)22)18(27)17-13-26(24-23-17)15-9-4-2-3-5-10-15/h6-8,11,13,15H,2-5,9-10,12H2,1H3
• InChIKey: MXJKWXYUTFXWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-cycloheptyl-N-methyl-N-[2-(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): 4.5502334
• LogD (pH = 7.4): 4.5502334
• Log P: 4.5502334
• 摩尔折射率: 108.0197 cm^3
• 极化性: 35.55625 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.2
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4