[(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)sulfamoyl]dimethylamine

• ChemBase编号: 739429
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NS(=O)(=O)N(C)C)(C)C
• Canonical SMILES: CN(S(=O)(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1)C
• InChI: InChI=1S/C17H24N4O2S/c1-17(2)10-15(19-24(22,23)20(3)4)14-12-18-21(16(14)11-17)13-8-6-5-7-9-13/h5-9,12,15,19H,10-11H2,1-4H3
• InChIKey: FOIADPKQTFXRCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)sulfamoyl]dimethylamine
• IUPAC传统名: [(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)sulfamoyl]dimethylamine
• 别名: N'-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.505141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8298886
• LogD (pH = 7.4): 1.8296658
• Log P: 1.8299687
• 摩尔折射率: 95.743 cm^3
• 极化性: 38.159462 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.93
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2