2-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 862077
• 分子式: C20H29ClN4O
• 平均质量: 376.92346
• 单一同位素质量: 376.20298925
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN4O/c1-15(2)12-25-9-8-24(14-19(25)7-10-26)13-17-11-22-23-20(17)16-3-5-18(21)6-4-16/h3-6,11,15,19,26H,7-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: WHCAINUQMRSXMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethanol
• 别名: 2-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-isobutyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.458196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09579629
• LogD (pH = 7.4): 1.5995153
• Log P: 3.3769946
• 摩尔折射率: 108.4793 cm^3
• 极化性: 43.15487 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.2
• LOG S: -2.39
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6