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

• ChemBase编号: 859445
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: n1(nc(c(c1C)CN1CC(N(CC1)C(C)C)CCO)C)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C21H31FN4O/c1-15(2)25-11-10-24(13-20(25)9-12-27)14-21-16(3)23-26(17(21)4)19-7-5-18(22)6-8-19/h5-8,15,20,27H,9-14H2,1-4H3
• InChIKey: IQUWILPSKDPGRH-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-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-1-isopropylpiperazin-2-yl)ethanol
• 别名: 2-(4-{[1-(4-fluorophenyl)-3,5-dimethyl-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): -0.517872
• LogD (pH = 7.4): 1.1820555
• Log P: 2.524222
• 摩尔折射率: 108.9654 cm^3
• 极化性: 41.93338 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: 3.76
• LOG S: -2.96
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5