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

• ChemBase编号: 703303
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C21H25FN4O2/c1-16-5-6-20(28-16)21-17(14-25-9-7-24(8-10-25)11-12-27)15-26(23-21)19-4-2-3-18(22)13-19/h2-6,13,15,27H,7-12,14H2,1H3
• InChIKey: ZXMFJHUQXRFANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0721926
• LogD (pH = 7.4): 1.8419677
• Log P: 2.5930643
• 摩尔折射率: 107.826 cm^3
• 极化性: 42.477875 Å^3
• 极化表面积: 57.67 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: 6
• 质子供体: 1
• Log P: 3.88
• LOG S: -3.05
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 6