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

• ChemBase编号: 385983
• 分子式: C15H13F2N5O
• 平均质量: 317.2934264
• 单一同位素质量: 317.1088165
• SMILES: c1(n(ncc1)C)NC(=O)Cn1nc(cc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ccc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C15H13F2N5O/c1-21-14(4-6-18-21)19-15(23)9-22-7-5-13(20-22)10-2-3-11(16)12(17)8-10/h2-8H,9H2,1H3,(H,19,23)
• InChIKey: YIXJVVRCOPHZHV-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-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)pyrazol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide
• 别名: 2-[3-(3,4-difluorophenyl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.07724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1488495
• LogD (pH = 7.4): 2.1490188
• Log P: 2.1490216
• 摩尔折射率: 102.677 cm^3
• 极化性: 30.510824 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: 2.1
• LOG S: -3.31
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4