1-(4-{1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-5-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 643564
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(n(nc1c1ccccc1)CCc1[nH]cnc1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nc(nn1CCc1cnc[nH]1)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-15(27)25-10-7-17(8-11-25)20-23-19(16-5-3-2-4-6-16)24-26(20)12-9-18-13-21-14-22-18/h2-6,13-14,17H,7-12H2,1H3,(H,21,22)
• InChIKey: SGBNLFCGYAXDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-5-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[2-(3H-imidazol-4-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-acetyl-4-{1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-5-yl}piperidine

理论计算性质

JChem

• Acid pKa: 13.433246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7594345
• LogD (pH = 7.4): 1.2848202
• Log P: 1.4624957
• 摩尔折射率: 126.2951 cm^3
• 极化性: 39.829033 Å^3
• 极化表面积: 79.7 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: 1.65
• LOG S: -3.27
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5