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

• ChemBase编号: 847200
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NS(=O)(=O)N(C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-18(2)10-16(20-26(23,24)21(3)4)15-12-19-22(17(15)11-18)13-6-8-14(25-5)9-7-13/h6-9,12,16,20H,10-11H2,1-5H3
• InChIKey: LNEHXSZRLBHFKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.505139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6722174
• LogD (pH = 7.4): 1.6719946
• Log P: 1.6722975
• 摩尔折射率: 102.2062 cm^3
• 极化性: 40.680767 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.07
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3