N-(2,6-difluorophenyl)-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 493563
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: N(c1c(F)cccc1F)C(=O)c1cc(CN(Cc2cn(nc2)C)C)ccc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)C(=O)Nc1c(F)cccc1F
• InChI: InChI=1S/C20H20F2N4O/c1-25(12-15-10-23-26(2)13-15)11-14-5-3-6-16(9-14)20(27)24-19-17(21)7-4-8-18(19)22/h3-10,13H,11-12H2,1-2H3,(H,24,27)
• InChIKey: HDBGIHMBCOLSOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-difluorophenyl)-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: N-(2,6-difluorophenyl)-3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)benzamide
• 别名: N-(2,6-difluorophenyl)-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.941152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6858411
• LogD (pH = 7.4): 3.20811
• Log P: 3.4442644
• 摩尔折射率: 114.083 cm^3
• 极化性: 37.484882 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.8
• LOG S: -3.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6