{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(3,4-dimethoxyphenyl)methyl]amine

• ChemBase编号: 486307
• 分子式: C25H23ClFN3O2
• 平均质量: 451.9204232
• 单一同位素质量: 451.14628289
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCc1cc(c(cc1)OC)OC)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1OC)CNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C25H23ClFN3O2/c1-31-23-12-7-17(13-24(23)32-2)14-28-15-18-16-30(20-10-8-19(27)9-11-20)29-25(18)21-5-3-4-6-22(21)26/h3-13,16,28H,14-15H2,1-2H3
• InChIKey: NRDMLCVYAJNRJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(3,4-dimethoxyphenyl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[(3,4-dimethoxyphenyl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(3,4-dimethoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.875856
• LogD (pH = 7.4): 4.470491
• Log P: 5.806366
• 摩尔折射率: 124.9921 cm^3
• 极化性: 49.715977 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.88
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6