N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 349433
• 分子式: C17H17FN4O3S
• 平均质量: 376.4052832
• 单一同位素质量: 376.10053964
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nn(c3c2cc(cc3)C)C)c(cc1)F)N
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1cc(ccc1F)S(=O)(=O)N)nn2C
• InChI: InChI=1S/C17H17FN4O3S/c1-10-3-6-16-13(7-10)15(21-22(16)2)9-20-17(23)12-8-11(26(19,24)25)4-5-14(12)18/h3-8H,9H2,1-2H3,(H,20,23)(H2,19,24,25)
• InChIKey: YHHJANOIQSSWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.550809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5623585
• LogD (pH = 7.4): 1.5596908
• Log P: 1.5623993
• 摩尔折射率: 106.7701 cm^3
• 极化性: 37.407467 Å^3
• 极化表面积: 107.08 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.47
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 4