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

• ChemBase编号: 682379
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN4O/c1-21-7-8-22(12-16(21)6-9-23)11-14-10-19-20-17(14)13-2-4-15(18)5-3-13/h2-5,10,16,23H,6-9,11-12H2,1H3,(H,19,20)
• InChIKey: TUEFUBNDDOJIAW-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-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.458195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7228767
• LogD (pH = 7.4): 1.0333725
• Log P: 2.1326914
• 摩尔折射率: 94.7351 cm^3
• 极化性: 37.622852 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -1.6
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5