2-amino-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 713737
• 分子式: C14H16F2N4O
• 平均质量: 294.2998464
• 单一同位素质量: 294.12921759
• SMILES: n1(c(c(cn1)C(NC(=O)CN)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: NCC(=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C14H16F2N4O/c1-8(19-14(21)6-17)11-7-18-20(9(11)2)13-4-3-10(15)5-12(13)16/h3-5,7-8H,6,17H2,1-2H3,(H,19,21)
• InChIKey: PBBCBNQIOHPETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-amino-N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}acetamide
• 别名: 2-amino-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.614708
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5115618
• LogD (pH = 7.4): 0.17171633
• Log P: 0.9810897
• 摩尔折射率: 75.6979 cm^3
• 极化性: 28.651463 Å^3
• 极化表面积: 72.94 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: 2
• Log P: 1.23
• LOG S: -2.4
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4