4-[2-({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]phenol

• ChemBase编号: 558440
• 分子式: C25H24FN3O2
• 平均质量: 417.4753632
• 单一同位素质量: 417.18525524
• SMILES: n1(nc(c(c1)CNCCc1ccc(cc1)O)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCCc1ccc(cc1)O)c1ccccc1F
• InChI: InChI=1S/C25H24FN3O2/c1-31-22-12-8-19(9-13-22)25-20(16-27-15-14-18-6-10-21(30)11-7-18)17-29(28-25)24-5-3-2-4-23(24)26/h2-13,17,27,30H,14-16H2,1H3
• InChIKey: BAHMHTGWDUXZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]phenol
• IUPAC传统名: 4-[2-({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}amino)ethyl]phenol
• 别名: 4-[2-({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 10.397463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1501245
• LogD (pH = 7.4): 3.1043572
• Log P: 4.9676023
• 摩尔折射率: 120.46 cm^3
• 极化性: 47.717445 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 2
• Log P: 5.1
• LOG S: -5.77
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7