3-(4-fluorophenyl)-4-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 451208
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C20H17FN4O3/c21-14-5-1-13(2-6-14)18-19(27)22-9-10-25(18)20(28)17-11-16(23-24-17)12-3-7-15(26)8-4-12/h1-8,11,18,26H,9-10H2,(H,22,27)(H,23,24)
• InChIKey: MRBQDKUWYOIDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-[5-(4-hydroxyphenyl)-2H-pyrazole-3-carbonyl]piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.12562
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0271347
• LogD (pH = 7.4): 2.019261
• Log P: 2.027257
• 摩尔折射率: 100.6486 cm^3
• 极化性: 38.641518 Å^3
• 极化表面积: 98.32 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: 3
• Log P: -0.76
• LOG S: -2.05
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3