2,2,2-trifluoro-N-{2-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)formamido]ethyl}acetamide

• ChemBase编号: 595870
• 分子式: C13H17F3N4O2
• 平均质量: 318.2948896
• 单一同位素质量: 318.13036046
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCNC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NCCNC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C13H17F3N4O2/c1-20-9-5-3-2-4-8(9)10(19-20)11(21)17-6-7-18-12(22)13(14,15)16/h2-7H2,1H3,(H,17,21)(H,18,22)
• InChIKey: GJNWXGRDJJQNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-{2-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)formamido]ethyl}acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-{2-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)formamido]ethyl}acetamide
• 别名: 1-methyl-N-{2-[(trifluoroacetyl)amino]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1687164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1579283
• LogD (pH = 7.4): 0.44445255
• Log P: 1.2318119
• 摩尔折射率: 84.482 cm^3
• 极化性: 26.3731 Å^3
• 极化表面积: 76.02 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: 0.54
• LOG S: -1.98
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4