2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 429506
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(N(CC2)C(C)C)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H32N4O/c1-16(2)24-10-9-23(15-21(24)8-11-26)14-19-6-5-7-20(13-19)25-18(4)12-17(3)22-25/h5-7,12-13,16,21,26H,8-11,14-15H2,1-4H3
• InChIKey: LGKYVKJUBPRICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-isopropylpiperazin-2-yl)ethanol
• 别名: 2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-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): -0.7766375
• LogD (pH = 7.4): 0.8577689
• Log P: 2.38152
• 摩尔折射率: 108.749 cm^3
• 极化性: 42.31365 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: 3.52
• LOG S: -2.68
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5