[(5-chloro-2,3-dimethoxyphenyl)methyl]({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 647070
• 分子式: C21H22ClF2N3O2
• 平均质量: 421.8680864
• 单一同位素质量: 421.13686108
• SMILES: n1(c(c(cn1)C(NCc1c(c(cc(c1)Cl)OC)OC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1c(CNC(c2cnn(c2C)c2ccc(cc2F)F)C)cc(cc1OC)Cl
• InChI: InChI=1S/C21H22ClF2N3O2/c1-12(25-10-14-7-15(22)8-20(28-3)21(14)29-4)17-11-26-27(13(17)2)19-6-5-16(23)9-18(19)24/h5-9,11-12,25H,10H2,1-4H3
• InChIKey: BTYKGJQAOOJFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2,3-dimethoxyphenyl)methyl]({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(5-chloro-2,3-dimethoxyphenyl)methyl]({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (5-chloro-2,3-dimethoxybenzyl){1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.252879
• LogD (pH = 7.4): 3.9677467
• Log P: 4.532129
• 摩尔折射率: 110.0128 cm^3
• 极化性: 42.072315 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.79
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5