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

• ChemBase编号: 848043
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C21H29FN4O/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/h3-6,12-13,20,27H,7-11,14-15H2,1-2H3,(H,23,24)
• InChIKey: GLVAVBLOIMPZPO-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-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.403534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18834409
• LogD (pH = 7.4): 1.9466257
• Log P: 3.0325947
• 摩尔折射率: 109.2649 cm^3
• 极化性: 42.539543 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -2.45
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7