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

• ChemBase编号: 396578
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCCC1=CCCCC1
• InChI: InChI=1S/C17H26N4O/c22-17(18-12-11-14-7-3-1-4-8-14)16-13-21(20-19-16)15-9-5-2-6-10-15/h7,13,15H,1-6,8-12H2,(H,18,22)
• InChIKey: KXGUTISQCRBZOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3549857
• LogD (pH = 7.4): 3.3549676
• Log P: 3.354986
• 摩尔折射率: 99.2087 cm^3
• 极化性: 33.107986 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.44
• LOG S: -5.63
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5