[(2,6-difluoro-4-methoxyphenyl)methyl](ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 588862
• 分子式: C15H19F2N3O
• 平均质量: 295.3276664
• 单一同位素质量: 295.14961868
• SMILES: c1(c(cc(cc1F)OC)F)CN(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(Cc1c(F)cc(cc1F)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C15H19F2N3O/c1-4-20(9-11-7-18-19(2)8-11)10-13-14(16)5-12(21-3)6-15(13)17/h5-8H,4,9-10H2,1-3H3
• InChIKey: AJXWUANMJPLKLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-difluoro-4-methoxyphenyl)methyl](ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(2,6-difluoro-4-methoxyphenyl)methyl](ethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (2,6-difluoro-4-methoxybenzyl)ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8010257
• LogD (pH = 7.4): 2.5268798
• Log P: 2.5515163
• 摩尔折射率: 89.7613 cm^3
• 极化性: 29.262861 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.46
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6