1-{1-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 657466
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2CC(N3C(=O)CCC3)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H22N4O3/c24-17-7-2-1-6-14(17)15-11-16(21-20-15)19(26)22-9-3-5-13(12-22)23-10-4-8-18(23)25/h1-2,6-7,11,13,24H,3-5,8-10,12H2,(H,20,21)
• InChIKey: AVCFPSOECXQIEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.803278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1628177
• LogD (pH = 7.4): 1.1463772
• Log P: 1.16304
• 摩尔折射率: 97.6366 cm^3
• 极化性: 37.86272 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.63
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3