{[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]sulfamoyl}dimethylamine

• ChemBase编号: 753595
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2cc(c(cc2)C)C)CCC1)N(C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1CCCC2NS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H24N4O2S/c1-12-8-9-14(10-13(12)2)21-17-7-5-6-16(15(17)11-18-21)19-24(22,23)20(3)4/h8-11,16,19H,5-7H2,1-4H3
• InChIKey: PXDXPYLQWRGALF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]sulfamoyl}dimethylamine
• 别名: N'-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.690575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2696617
• LogD (pH = 7.4): 2.2695472
• Log P: 2.2697453
• 摩尔折射率: 96.8017 cm^3
• 极化性: 38.003616 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: 2.44
• LOG S: -3.83
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2