2-[3-(3,4-difluorophenyl)-1H-pyrazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 442544
• 分子式: C16H15F2N5O
• 平均质量: 331.3200064
• 单一同位素质量: 331.12446657
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1nc(cc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ccc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H15F2N5O/c1-10-7-15(22(2)20-10)19-16(24)9-23-6-5-14(21-23)11-3-4-12(17)13(18)8-11/h3-8H,9H2,1-2H3,(H,19,24)
• InChIKey: SUVXHIRZWFRVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-1H-pyrazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)pyrazol-1-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
• 别名: 2-[3-(3,4-difluorophenyl)-1H-pyrazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.067152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2796302
• LogD (pH = 7.4): 2.2803814
• Log P: 2.280392
• 摩尔折射率: 107.2685 cm^3
• 极化性: 32.262856 Å^3
• 极化表面积: 64.74 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: 2.37
• LOG S: -3.64
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4