2,5-difluoro-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

• ChemBase编号: 430172
• 分子式: C20H19F2N3O
• 平均质量: 355.3811664
• 单一同位素质量: 355.14961868
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(ccc(c1)F)F)C)C)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C)F
• InChI: InChI=1S/C20H19F2N3O/c1-12-6-4-5-7-19(12)25-14(3)17(11-23-25)13(2)24-20(26)16-10-15(21)8-9-18(16)22/h4-11,13H,1-3H3,(H,24,26)
• InChIKey: JKAPJPCGVLDYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-difluoro-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide
• IUPAC传统名: 2,5-difluoro-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}benzamide
• 别名: 2,5-difluoro-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.634551
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.272722
• LogD (pH = 7.4): 4.272812
• Log P: 4.272815
• 摩尔折射率: 98.0499 cm^3
• 极化性: 36.36414 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -6.49
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4