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

• ChemBase编号: 379123
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: n1(nc(c(c1)CN1CCN(CC1)CCO)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C24H29FN4O2/c1-18-5-3-4-6-22(18)29-17-20(16-28-11-9-27(10-12-28)13-14-30)24(26-29)19-7-8-23(31-2)21(25)15-19/h3-8,15,17,30H,9-14,16H2,1-2H3
• InChIKey: CPRWLLRKTBFFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-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): 1.1023632
• LogD (pH = 7.4): 2.8761473
• Log P: 3.6890063
• 摩尔折射率: 121.7898 cm^3
• 极化性: 48.123356 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: 4.18
• LOG S: -3.0
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6