N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 834462
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NC(C1=CCCCC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NC(C1=CCCCC1)C)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-3-23-19(17-12-8-5-9-13-17)22-24(20(23)26)14-18(25)21-15(2)16-10-6-4-7-11-16/h5,8-10,12-13,15H,3-4,6-7,11,14H2,1-2H3,(H,21,25)
• InChIKey: FMOBIQICTOSWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)acetamide
• 别名: N-[1-(1-cyclohexen-1-yl)ethyl]-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.094563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1964254
• LogD (pH = 7.4): 3.1964254
• Log P: 3.1964254
• 摩尔折射率: 102.1184 cm^3
• 极化性: 38.677353 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.52
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6