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

• ChemBase编号: 660796
• 分子式: C15H18F2N4O
• 平均质量: 308.3264264
• 单一同位素质量: 308.14486766
• SMILES: n1(c(c(cn1)C(NC(=O)CNC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CNCC(=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C15H18F2N4O/c1-9(20-15(22)8-18-3)12-7-19-21(10(12)2)14-5-4-11(16)6-13(14)17/h4-7,9,18H,8H2,1-3H3,(H,20,22)
• InChIKey: CJAPNFYXVMUNES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.700114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5571419
• LogD (pH = 7.4): -1.7685149E-4
• Log P: 1.4136702
• 摩尔折射率: 80.4725 cm^3
• 极化性: 30.48012 Å^3
• 极化表面积: 58.95 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: 1.28
• LOG S: -2.54
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5