{1-[({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol

• ChemBase编号: 613249
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: n1(nc(c(c1)CN(CC1(CC1)CO)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: OCC1(CC1)CN(Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C)C
• InChI: InChI=1S/C24H28FN3O2/c1-17-6-4-5-7-21(17)28-14-19(13-27(2)15-24(16-29)10-11-24)23(26-28)18-8-9-22(30-3)20(25)12-18/h4-9,12,14,29H,10-11,13,15-16H2,1-3H3
• InChIKey: UQPPIBXFULSRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol
• IUPAC传统名: {1-[({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol
• 别名: (1-{[{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}cyclopropyl)methanol

理论计算性质

JChem

• Acid pKa: 15.07128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3787323
• LogD (pH = 7.4): 3.0816522
• Log P: 4.4097958
• 摩尔折射率: 117.5622 cm^3
• 极化性: 46.598713 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.39
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8