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

• ChemBase编号: 836562
• 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(cc(c(c1)OC)OC)Cl)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2cccc(c2)F)C)c(cc1OC)Cl
• InChI: InChI=1S/C21H23ClFN3O2/c1-13(24-11-15-8-20(27-3)21(28-4)10-19(15)22)18-12-25-26(14(18)2)17-7-5-6-16(23)9-17/h5-10,12-13,24H,11H2,1-4H3
• InChIKey: UVPMYYAWRMIFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4,5-dimethoxyphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(2-chloro-4,5-dimethoxyphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (2-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): 2.1499202
• LogD (pH = 7.4): 3.8569672
• Log P: 4.3894267
• 摩尔折射率: 109.7964 cm^3
• 极化性: 42.368546 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: -5.14
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5