5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 756090
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-2-14-13-21-22-19(14)15-8-10-24(11-9-15)20(27)17-12-18(26)25(23-17)16-6-4-3-5-7-16/h3-7,12-13,15,23H,2,8-11H2,1H3,(H,21,22)
• InChIKey: CVNACUMJUWZIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
• 别名: 5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.0153613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1828102
• LogD (pH = 7.4): 0.520958
• Log P: 1.7182517
• 摩尔折射率: 115.3065 cm^3
• 极化性: 38.757633 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.46
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 4