[(2,3-difluoro-6-methoxyphenyl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 525234
• 分子式: C17H23F2N3O
• 平均质量: 323.3808264
• 单一同位素质量: 323.18091881
• SMILES: c1(c(c(ccc1OC)F)F)CN(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: COc1ccc(c(c1CN(Cc1cnn(c1)C)CC(C)C)F)F
• InChI: InChI=1S/C17H23F2N3O/c1-12(2)8-22(10-13-7-20-21(3)9-13)11-14-16(23-4)6-5-15(18)17(14)19/h5-7,9,12H,8,10-11H2,1-4H3
• InChIKey: OFWCGVRESVSUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-6-methoxyphenyl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: [(2,3-difluoro-6-methoxyphenyl)methyl](2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (2,3-difluoro-6-methoxybenzyl)isobutyl[(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): 2.0784585
• LogD (pH = 7.4): 3.3324559
• Log P: 3.4390116
• 摩尔折射率: 98.7569 cm^3
• 极化性: 32.922413 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.33
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7