1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 465182
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCn2cnnc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)CCn1cnnc1
• InChI: InChI=1S/C20H24N6O/c1-15-4-2-3-5-17(15)18-12-21-24-20(18)16-6-10-26(11-7-16)19(27)8-9-25-13-22-23-14-25/h2-5,12-14,16H,6-11H2,1H3,(H,21,24)
• InChIKey: OPIYNSVZIBGSGI-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}-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: 4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]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): 1.0511314
• LogD (pH = 7.4): 1.0514687
• Log P: 1.0514731
• 摩尔折射率: 107.1302 cm^3
• 极化性: 40.58716 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: 2.02
• LOG S: -3.58
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5