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

• ChemBase编号: 358345
• 分子式: C24H29ClN4O
• 平均质量: 424.96626
• 单一同位素质量: 424.20298925
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(N(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C24H29ClN4O/c25-22-8-6-20(7-9-22)24-21(16-26-27-24)17-28-13-14-29(23(18-28)11-15-30)12-10-19-4-2-1-3-5-19/h1-9,16,23,30H,10-15,17-18H2,(H,26,27)
• InChIKey: AAIULNQTTHSDBK-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-phenylethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2-phenylethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2-phenylethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.458194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1216058
• LogD (pH = 7.4): 2.8293068
• Log P: 4.145826
• 摩尔折射率: 124.1027 cm^3
• 极化性: 49.005695 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.75
• LOG S: -3.49
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8