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

• ChemBase编号: 570456
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2ccc(C(C)(C)C)cc2)CCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C19H28N4O2S/c1-19(2,3)14-9-11-15(12-10-14)23-18-8-6-7-17(16(18)13-20-23)21-26(24,25)22(4)5/h9-13,17,21H,6-8H2,1-5H3
• InChIKey: IQPQNTKNIQWQNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.690581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7878752
• LogD (pH = 7.4): 2.7877607
• Log P: 2.7879589
• 摩尔折射率: 105.3852 cm^3
• 极化性: 41.761227 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.69
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3