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

• ChemBase编号: 746918
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1)c1cccc(c1)O)C)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)11-15-12-18(21(3)20-15)19(25)23-9-7-22(8-10-23)16-5-4-6-17(24)13-16/h4-6,12-14,24H,7-11H2,1-3H3
• InChIKey: YXKOUBGYXNWDGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.769025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6167912
• LogD (pH = 7.4): 2.6154191
• Log P: 2.6172676
• 摩尔折射率: 110.6082 cm^3
• 极化性: 37.004868 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.49
• LOG S: -2.12
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4