6-({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol

• ChemBase编号: 328693
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: n1(nc(c(c1)CNC(CCCC(O)(C)C)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNC(CCCC(O)(C)C)C)c1ccccc1F
• InChI: InChI=1S/C25H32FN3O2/c1-18(8-7-15-25(2,3)30)27-16-20-17-29(23-10-6-5-9-22(23)26)28-24(20)19-11-13-21(31-4)14-12-19/h5-6,9-14,17-18,27,30H,7-8,15-16H2,1-4H3
• InChIKey: OOYCQYFHZVIFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol
• IUPAC传统名: 6-({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol
• 别名: 6-({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methyl-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8730472
• LogD (pH = 7.4): 2.711408
• Log P: 5.081035
• 摩尔折射率: 122.9906 cm^3
• 极化性: 49.26245 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.82
• LOG S: -5.83
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 9