1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 675853
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCCn2ncnc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)CCCn1cncn1
• InChI: InChI=1S/C21H26N6O/c1-16-5-2-3-6-18(16)19-13-23-25-21(19)17-8-11-26(12-9-17)20(28)7-4-10-27-15-22-14-24-27/h2-3,5-6,13-15,17H,4,7-12H2,1H3,(H,23,25)
• InChIKey: RIEQJQDMURORTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.351174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9364089
• LogD (pH = 7.4): 1.9367163
• Log P: 1.9367204
• 摩尔折射率: 121.895 cm^3
• 极化性: 42.4212 Å^3
• 极化表面积: 79.7 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: 2.24
• LOG S: -3.87
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6