N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propane-1-sulfonamide

• ChemBase编号: 433583
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NS(=O)(=O)CCC)(C)C
• Canonical SMILES: CCCS(=O)(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C19H27N3O3S/c1-5-10-26(23,24)21-17-11-19(2,3)12-18-16(17)13-20-22(18)14-6-8-15(25-4)9-7-14/h6-9,13,17,21H,5,10-12H2,1-4H3
• InChIKey: ARQACZAWOLXLPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propane-1-sulfonamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propane-1-sulfonamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.202469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7124367
• LogD (pH = 7.4): 2.7119124
• Log P: 2.7125192
• 摩尔折射率: 103.0345 cm^3
• 极化性: 40.99191 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.15
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5