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

• ChemBase编号: 434785
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C2CCCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H22N4O3/c24-17-8-4-3-7-14(17)15-11-16(21-20-15)19(26)22-9-10-23(18(25)12-22)13-5-1-2-6-13/h3-4,7-8,11,13,24H,1-2,5-6,9-10,12H2,(H,20,21)
• InChIKey: PLUHCIWWQUMJLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.799285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5262793
• LogD (pH = 7.4): 1.5096904
• Log P: 1.5265034
• 摩尔折射率: 97.3842 cm^3
• 极化性: 37.862698 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: -0.36
• LOG S: -2.21
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3