2-{1-cyclohexyl-5-[1-(4-methoxyphenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 787879
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C2(CC2)c2ccc(cc2)OC)n(nc(n1)CC(=O)N)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CC1)c1nc(nn1C1CCCCC1)CC(=O)N
• InChI: InChI=1S/C20H26N4O2/c1-26-16-9-7-14(8-10-16)20(11-12-20)19-22-18(13-17(21)25)23-24(19)15-5-3-2-4-6-15/h7-10,15H,2-6,11-13H2,1H3,(H2,21,25)
• InChIKey: PHJWVADEZNCYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-5-[1-(4-methoxyphenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-cyclohexyl-5-[1-(4-methoxyphenyl)cyclopropyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-cyclohexyl-5-[1-(4-methoxyphenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.83168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3963237
• LogD (pH = 7.4): 3.3963804
• Log P: 3.3963811
• 摩尔折射率: 121.3339 cm^3
• 极化性: 38.21251 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.74
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6