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

• ChemBase编号: 354216
• 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(NCc1c(c(cc(c1)Cl)OC)OC)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1c(CNC(c2cnn(c2C)c2cccc(c2)F)C)cc(cc1OC)Cl
• InChI: InChI=1S/C21H23ClFN3O2/c1-13(24-11-15-8-16(22)9-20(27-3)21(15)28-4)19-12-25-26(14(19)2)18-7-5-6-17(23)10-18/h5-10,12-13,24H,11H2,1-4H3
• InChIKey: GBIHUJHOJDALRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2,3-dimethoxyphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(5-chloro-2,3-dimethoxyphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (5-chloro-2,3-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): 2.1087193
• LogD (pH = 7.4): 3.8238513
• Log P: 4.3894267
• 摩尔折射率: 109.7964 cm^3
• 极化性: 42.364895 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: 4.04
• LOG S: -5.52
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5