2-(4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 694911
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C23H27FN4O2/c1-30-20-7-8-21(22(24)15-20)23-18(16-27-11-9-26(10-12-27)13-14-29)17-28(25-23)19-5-3-2-4-6-19/h2-8,15,17,29H,9-14,16H2,1H3
• InChIKey: MMFWTNIZMKBILM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6657311
• LogD (pH = 7.4): 2.4345443
• Log P: 3.175585
• 摩尔折射率: 116.7486 cm^3
• 极化性: 46.36384 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 3.88
• LOG S: -3.23
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6