5-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 663864
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(N(CC1)CC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C20H28N4O3/c1-15(2)13-22-9-10-23(14-17(22)8-11-25)20(27)18-12-19(26)24(21-18)16-6-4-3-5-7-16/h3-7,12,15,17,21,25H,8-11,13-14H2,1-2H3
• InChIKey: FCPMEECHVFNLNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
• 别名: 5-{[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.012962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.86218315
• LogD (pH = 7.4): -0.63539773
• Log P: -0.6945352
• 摩尔折射率: 115.859 cm^3
• 极化性: 40.103592 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.79
• 极化表面积: 81.57 Å^2
• 可自由旋转的化学键: 6