4-ethyl-N-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}cyclohexane-1-carboxamide

• ChemBase编号: 703226
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c([nH]nc1CCc1ccccc1)CNC(=O)C1CCC(CC1)CC
• Canonical SMILES: CCC1CCC(CC1)C(=O)NCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-2-15-8-11-17(12-9-15)20(25)21-14-19-22-18(23-24-19)13-10-16-6-4-3-5-7-16/h3-7,15,17H,2,8-14H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: BXILADQYYZWTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}cyclohexane-1-carboxamide
• IUPAC传统名: 4-ethyl-N-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}cyclohexane-1-carboxamide
• 别名: 4-ethyl-N-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.347178
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.255219
• LogD (pH = 7.4): 4.2107744
• Log P: 4.2558675
• 摩尔折射率: 100.4628 cm^3
• 极化性: 38.267536 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.82
• LOG S: -4.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7