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

• ChemBase编号: 552404
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1(c2c(C(NS(=O)(=O)N(C)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H26N4O2S/c1-13-8-6-7-9-16(13)22-17-11-18(2,3)10-15(14(17)12-19-22)20-25(23,24)21(4)5/h6-9,12,15,20H,10-11H2,1-5H3
• InChIKey: NCTZYEHAQWMFLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.504939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3433104
• LogD (pH = 7.4): 2.343087
• Log P: 2.34339
• 摩尔折射率: 100.7842 cm^3
• 极化性: 39.92302 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: 3.02
• LOG S: -4.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2