N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 393124
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C20H26N4O/c25-20(21-14-13-18-10-5-2-6-11-18)19-16-24(23-22-19)15-7-12-17-8-3-1-4-9-17/h1,3-4,8-10,16H,2,5-7,11-15H2,(H,21,25)
• InChIKey: BENZWTFPXJAQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.89
• LOG S: -6.3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 112.1631 cm^3
• 极化性: 37.826424 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.728399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.013418
• LogD (pH = 7.4): 4.0134006
• Log P: 4.013418