{[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]sulfamoyl}dimethylamine

• ChemBase编号: 370736
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1(c2c(cn1)C(NS(=O)(=O)N(C)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H24N4O2S/c1-12-7-5-9-16(13(12)2)21-17-10-6-8-15(14(17)11-18-21)19-24(22,23)20(3)4/h5,7,9,11,15,19H,6,8,10H2,1-4H3
• InChIKey: IPRLKCULFKLUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]sulfamoyl}dimethylamine
• 别名: N'-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.690365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2696621
• LogD (pH = 7.4): 2.2695472
• Log P: 2.2697453
• 摩尔折射率: 96.8017 cm^3
• 极化性: 38.004936 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