{[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]sulfamoyl}dimethylamine

• ChemBase编号: 438254
• 分子式: C17H23FN4O2S
• 平均质量: 366.4535232
• 单一同位素质量: 366.15257522
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NS(=O)(=O)N(C)C)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H23FN4O2S/c1-17(2)9-15(20-25(23,24)21(3)4)14-11-19-22(16(14)10-17)13-7-5-6-12(18)8-13/h5-8,11,15,20H,9-10H2,1-4H3
• InChIKey: GOJWZTZPBMJWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]sulfamoyl}dimethylamine
• 别名: N'-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.50507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9725907
• LogD (pH = 7.4): 1.9723676
• Log P: 1.9726707
• 摩尔折射率: 95.9594 cm^3
• 极化性: 37.842854 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: 2.61
• LOG S: -4.1
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2