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

• ChemBase编号: 404664
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C19H24N4O/c24-19(20-13-11-16-7-3-1-4-8-16)18-15-23(22-21-18)14-12-17-9-5-2-6-10-17/h2,5-7,9-10,15H,1,3-4,8,11-14H2,(H,20,24)
• InChIKey: PXCGEDNMKMNUGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5688493
• LogD (pH = 7.4): 3.5688317
• Log P: 3.5688498
• 摩尔折射率: 107.5621 cm^3
• 极化性: 35.983116 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: 3.51
• LOG S: -5.87
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7