N-[1-(cyclohex-1-en-1-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 677307
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1(cnnc1)c1ccc(C(=O)NC(C2=CCCCC2)C)cc1
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C17H20N4O/c1-13(14-5-3-2-4-6-14)20-17(22)15-7-9-16(10-8-15)21-11-18-19-12-21/h5,7-13H,2-4,6H2,1H3,(H,20,22)
• InChIKey: WNWHAPHBBLDDFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.544603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0533714
• LogD (pH = 7.4): 2.053506
• Log P: 2.0535076
• 摩尔折射率: 99.1345 cm^3
• 极化性: 33.127197 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.74
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4