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

• ChemBase编号: 382870
• 分子式: C21H23ClFN3O2
• 平均质量: 403.8776232
• 单一同位素质量: 403.14628289
• SMILES: n1(c(c(cn1)C(NCc1cc(c(c(c1)OC)OC)Cl)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C21H23ClFN3O2/c1-13(24-11-15-8-19(22)21(28-4)20(9-15)27-3)18-12-25-26(14(18)2)17-7-5-6-16(23)10-17/h5-10,12-13,24H,11H2,1-4H3
• InChIKey: FBHHKVCMSHNUPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4,5-dimethoxyphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(3-chloro-4,5-dimethoxyphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (3-chloro-4,5-dimethoxybenzyl){1-[1-(3-fluorophenyl)-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): 1.727155
• LogD (pH = 7.4): 3.4452581
• Log P: 4.3894267
• 摩尔折射率: 109.7964 cm^3
• 极化性: 42.390934 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: 3.81
• LOG S: -5.64
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5