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

• ChemBase编号: 618036
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C)CCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN4O/c1-20-7-8-21(13-17(20)6-9-23)11-14-10-19-22(12-14)16-4-2-15(18)3-5-16/h2-5,10,12,17,23H,6-9,11,13H2,1H3
• InChIKey: QIXZDRXBEHZUHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7386324
• LogD (pH = 7.4): 1.035694
• Log P: 1.8812501
• 摩尔折射率: 94.6452 cm^3
• 极化性: 36.928524 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.03
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5