4-{4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}phenol

• ChemBase编号: 507567
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)c1ccc(cc1)O)CC(C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-24-19(14-16(21-24)13-15(2)3)20(26)23-11-9-22(10-12-23)17-5-7-18(25)8-6-17/h5-8,14-15,25H,4,9-13H2,1-3H3
• InChIKey: HIOFZGLSHMYSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}phenol
• IUPAC传统名: 4-{4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazin-1-yl}phenol
• 别名: 4-{4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.298345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9443958
• LogD (pH = 7.4): 2.9731174
• Log P: 2.9740756
• 摩尔折射率: 115.3568 cm^3
• 极化性: 38.84272 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.62
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5