N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 453107
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1cn(nc1)C)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cnn(c1)C)F
• InChI: InChI=1S/C17H19FN4O/c1-4-15-10(2)14-6-13(18)5-11(16(14)21-15)7-19-17(23)12-8-20-22(3)9-12/h5-6,8-9,21H,4,7H2,1-3H3,(H,19,23)
• InChIKey: WYWCKPKOQLXKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1-methylpyrazole-4-carboxamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.340186
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6768506
• LogD (pH = 7.4): 2.6768637
• Log P: 2.6768644
• 摩尔折射率: 99.5669 cm^3
• 极化性: 33.39045 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.91
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4