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

• ChemBase编号: 385836
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: n1(c(c(cn1)C(NCc1cc(cc(c1)OC)OC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2ccc(cc2F)F)C)cc(c1)OC
• InChI: InChI=1S/C21H23F2N3O2/c1-13(24-11-15-7-17(27-3)10-18(8-15)28-4)19-12-25-26(14(19)2)21-6-5-16(22)9-20(21)23/h5-10,12-13,24H,11H2,1-4H3
• InChIKey: KEDWTXLEXHLAAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2196466
• LogD (pH = 7.4): 2.9269972
• Log P: 3.928084
• 摩尔折射率: 105.208 cm^3
• 极化性: 40.16875 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: -5.12
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5