(benzylsulfamoyl)[(1,5-dimethyl-1H-indazol-3-yl)methyl]amine

• ChemBase编号: 665309
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: n1c(c2c(n1C)ccc(c2)C)CNS(=O)(=O)NCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(CNS(=O)(=O)NCc1ccccc1)nn2C
• InChI: InChI=1S/C17H20N4O2S/c1-13-8-9-17-15(10-13)16(20-21(17)2)12-19-24(22,23)18-11-14-6-4-3-5-7-14/h3-10,18-19H,11-12H2,1-2H3
• InChIKey: UIRJNRIVNILXMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[(1,5-dimethyl-1H-indazol-3-yl)methyl]amine
• IUPAC传统名: (benzylsulfamoyl)[(1,5-dimethylindazol-3-yl)methyl]amine
• 别名: N-benzyl-N'-[(1,5-dimethyl-1H-indazol-3-yl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.03718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9466082
• LogD (pH = 7.4): 1.9457395
• Log P: 1.9466257
• 摩尔折射率: 105.6103 cm^3
• 极化性: 38.271317 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.92
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4