N-[2-(dimethylsulfamoyl)ethyl]-5-methyl-1H-indazole-3-carboxamide

• ChemBase编号: 543599
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H18N4O3S/c1-9-4-5-11-10(8-9)12(16-15-11)13(18)14-6-7-21(19,20)17(2)3/h4-5,8H,6-7H2,1-3H3,(H,14,18)(H,15,16)
• InChIKey: JRJIHQCNJYWTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-5-methyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-5-methyl-1H-indazole-3-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-5-methyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.418026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16261114
• LogD (pH = 7.4): 0.15861799
• Log P: 0.16266266
• 摩尔折射率: 80.7325 cm^3
• 极化性: 31.949137 Å^3
• 极化表面积: 95.16 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: 0.64
• LOG S: -2.01
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4