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

• ChemBase编号: 503743
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(N(CCC(C)C)CC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C23H36N4O/c1-18(2)8-10-26-12-11-25(17-23(26)9-13-28)16-21-6-5-7-22(15-21)27-20(4)14-19(3)24-27/h5-7,14-15,18,23,28H,8-13,16-17H2,1-4H3
• InChIKey: MGOXNRJSKINXKB-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-(3-methylbutyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07440328
• LogD (pH = 7.4): 1.4157652
• Log P: 3.2190552
• 摩尔折射率: 118.0038 cm^3
• 极化性: 46.005047 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -3.54
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7