N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3-difluoro-4-methoxybenzamide

• ChemBase编号: 383189
• 分子式: C15H17F2N3O2
• 平均质量: 309.3111864
• 单一同位素质量: 309.12888324
• SMILES: c1(c(c(c(cc1)OC)F)F)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H17F2N3O2/c1-8-10(9(2)20-19-8)6-7-18-15(21)11-4-5-12(22-3)14(17)13(11)16/h4-5H,6-7H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: GGHKXKZYGGLCLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.859525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8201513
• LogD (pH = 7.4): 1.8235004
• Log P: 1.8235446
• 摩尔折射率: 79.7253 cm^3
• 极化性: 28.760075 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 1.9
• LOG S: -3.08
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5