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

• ChemBase编号: 406609
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C21H31FN4O/c1-16(2)6-8-26-10-9-25(15-20(26)7-11-27)14-18-13-23-24-21(18)17-4-3-5-19(22)12-17/h3-5,12-13,16,20,27H,6-11,14-15H2,1-2H3,(H,23,24)
• InChIKey: QGBCDBCGUBAFGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.009140542
• LogD (pH = 7.4): 1.4797434
• Log P: 3.2822666
• 摩尔折射率: 108.5689 cm^3
• 极化性: 42.77847 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 4.16
• LOG S: -2.36
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7