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

• ChemBase编号: 473247
• 分子式: C23H35FN4O
• 平均质量: 402.5486032
• 单一同位素质量: 402.27948998
• SMILES: n1(nc(c(c1C)CN1CC(N(CCC(C)C)CC1)CCO)C)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C23H35FN4O/c1-17(2)9-11-27-13-12-26(15-22(27)10-14-29)16-23-18(3)25-28(19(23)4)21-7-5-20(24)6-8-21/h5-8,17,22,29H,9-16H2,1-4H3
• InChIKey: UGCGHCLEVHEWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-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): 0.14131077
• LogD (pH = 7.4): 1.7183716
• Log P: 3.361757
• 摩尔折射率: 118.2202 cm^3
• 极化性: 45.61829 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: 4.91
• LOG S: -3.86
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7