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

• ChemBase编号: 420304
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C(C)C)CCO)c1cc(Cl)ccc1
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H27ClN4O/c1-15(2)23-8-7-22(14-19(23)6-9-25)12-16-11-21-24(13-16)18-5-3-4-17(20)10-18/h3-5,10-11,13,15,19,25H,6-9,12,14H2,1-2H3
• InChIKey: MOIKBLKKCAKJBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3462589
• LogD (pH = 7.4): 1.3694279
• Log P: 2.654633
• 摩尔折射率: 103.8126 cm^3
• 极化性: 40.62555 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -2.55
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5