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

• ChemBase编号: 641727
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NS(=O)(=O)N(CC)C)(C)C
• Canonical SMILES: CCN(S(=O)(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1)C
• InChI: InChI=1S/C18H26N4O2S/c1-5-21(4)25(23,24)20-16-11-18(2,3)12-17-15(16)13-19-22(17)14-9-7-6-8-10-14/h6-10,13,16,20H,5,11-12H2,1-4H3
• InChIKey: VRCNUORHPUBMOG-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](ethyl)methylamine
• IUPAC传统名: [(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)sulfamoyl](ethyl)methylamine
• 别名: N'-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-N-ethyl-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.389915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1866956
• LogD (pH = 7.4): 2.186382
• Log P: 2.1867766
• 摩尔折射率: 100.4916 cm^3
• 极化性: 40.00068 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: 3.09
• LOG S: -4.48
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3