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

• ChemBase编号: 651029
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1)C
• InChI: InChI=1S/C23H26FN3O2/c1-26(15-23(16-28)10-11-23)13-17-14-27(18-6-4-3-5-7-18)25-22(17)20-9-8-19(29-2)12-21(20)24/h3-9,12,14,28H,10-11,13,15-16H2,1-2H3
• InChIKey: JXLQUJCLRMMNMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol
• IUPAC传统名: {1-[({[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol
• 别名: (1-{[{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 0.86906993
• LogD (pH = 7.4): 2.5735953
• Log P: 3.8963745
• 摩尔折射率: 112.521 cm^3
• 极化性: 44.839092 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: 3.89
• LOG S: -4.4
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8