[(2,6-difluoro-3-methylphenyl)methyl][(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 479924
• 分子式: C15H19F2N3
• 平均质量: 279.3282664
• 单一同位素质量: 279.15470406
• SMILES: c1(c(n(nc1)C)C)CN(Cc1c(c(ccc1F)C)F)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1c(F)ccc(c1F)C
• InChI: InChI=1S/C15H19F2N3/c1-10-5-6-14(16)13(15(10)17)9-19(3)8-12-7-18-20(4)11(12)2/h5-7H,8-9H2,1-4H3
• InChIKey: DIYNFHPHXWJYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-difluoro-3-methylphenyl)methyl][(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: [(2,6-difluoro-3-methylphenyl)methyl][(1,5-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: (2,6-difluoro-3-methylbenzyl)[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2750099
• LogD (pH = 7.4): 3.0379322
• Log P: 3.0653625
• 摩尔折射率: 88.7404 cm^3
• 极化性: 28.400946 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.67
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4