2,6-difluoro-4-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 791413
• 分子式: C15H17F2N3O2
• 平均质量: 309.3111864
• 单一同位素质量: 309.12888324
• SMILES: c1(C(=O)N(CCc2cn(nc2)C)C)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C15H17F2N3O2/c1-19(5-4-10-8-18-20(2)9-10)15(21)14-12(16)6-11(22-3)7-13(14)17/h6-9H,4-5H2,1-3H3
• InChIKey: FUKKJWGWGAMIJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8398633
• LogD (pH = 7.4): 1.8399639
• Log P: 1.8399652
• 摩尔折射率: 90.0968 cm^3
• 极化性: 28.83574 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5