1-(2-cyclohexylethyl)-N-[2-(4-fluorophenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 318113
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C19H25FN4O/c20-17-8-6-16(7-9-17)10-12-21-19(25)18-14-24(23-22-18)13-11-15-4-2-1-3-5-15/h6-9,14-15H,1-5,10-13H2,(H,21,25)
• InChIKey: JXDSCYUSCKZDHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-[2-(4-fluorophenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-[2-(4-fluorophenyl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-[2-(4-fluorophenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.728249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1171308
• LogD (pH = 7.4): 4.117113
• Log P: 4.117131
• 摩尔折射率: 106.9285 cm^3
• 极化性: 35.978695 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 4.14
• LOG S: -6.28
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7