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

• ChemBase编号: 525020
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: n1(c(c(cn1)C(NCc1c(OC)cccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ccccc1CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C20H21F2N3O/c1-13(23-11-15-6-4-5-7-20(15)26-3)17-12-24-25(14(17)2)19-9-8-16(21)10-18(19)22/h4-10,12-13,23H,11H2,1-3H3
• InChIKey: PREJAXSZZXBIGS-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}[(2-methoxyphenyl)methyl]amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(2-methoxyphenyl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(2-methoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5739317
• LogD (pH = 7.4): 3.308073
• Log P: 4.0857553
• 摩尔折射率: 98.7448 cm^3
• 极化性: 37.637016 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.18
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5