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

• ChemBase编号: 521856
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2cc(c(cc2)C)C)CCC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C18H26N4O2S/c1-5-21(4)25(23,24)20-17-7-6-8-18-16(17)12-19-22(18)15-10-9-13(2)14(3)11-15/h9-12,17,20H,5-8H2,1-4H3
• InChIKey: CVUMNWGGRCSAHS-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}(ethyl)methylamine
• IUPAC传统名: {[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]sulfamoyl}(ethyl)methylamine
• 别名: N'-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N-ethyl-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.559019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.626469
• LogD (pH = 7.4): 2.6262856
• Log P: 2.6265533
• 摩尔折射率: 101.5503 cm^3
• 极化性: 39.844433 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: 2.97
• LOG S: -4.38
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3