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

• ChemBase编号: 666091
• 分子式: C17H21FN4O2S
• 平均质量: 364.4376432
• 单一同位素质量: 364.13692515
• SMILES: S(=O)(=O)(c1cn(nc1)CC)NCc1c2[nH]c(c(c2cc(c1)F)C)CC
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)NCc1cc(F)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C17H21FN4O2S/c1-4-16-11(3)15-7-13(18)6-12(17(15)21-16)8-20-25(23,24)14-9-19-22(5-2)10-14/h6-7,9-10,20-21H,4-5,8H2,1-3H3
• InChIKey: ZDGIUDQNEZWTMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.129794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.78897
• LogD (pH = 7.4): 2.781968
• Log P: 2.7890627
• 摩尔折射率: 107.395 cm^3
• 极化性: 37.6953 Å^3
• 极化表面积: 79.78 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: 3.14
• LOG S: -4.54
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5