1-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 535858
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C21H22N4O3/c1-14-6-7-19(22-13-14)21(28)8-10-25(11-9-21)20(27)17-12-16(23-24-17)15-4-2-3-5-18(15)26/h2-7,12-13,26,28H,8-11H2,1H3,(H,23,24)
• InChIKey: UJACWBVMDJAOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[5-(2-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.803876
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7540225
• LogD (pH = 7.4): 1.8544587
• Log P: 1.8728344
• 摩尔折射率: 105.9786 cm^3
• 极化性: 41.086037 Å^3
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.27
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 3