N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethane-1-sulfonamide

• ChemBase编号: 762737
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1(c2c(C(NS(=O)(=O)CC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: CCS(=O)(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C18H25N3O2S/c1-5-24(22,23)20-15-10-18(3,4)11-17-14(15)12-19-21(17)16-9-7-6-8-13(16)2/h6-9,12,15,20H,5,10-11H2,1-4H3
• InChIKey: ZBQAVFAHNOSJOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethane-1-sulfonamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]ethanesulfonamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.342044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8610094
• LogD (pH = 7.4): 2.860649
• Log P: 2.8610895
• 摩尔折射率: 97.0885 cm^3
• 极化性: 38.395767 Å^3
• 极化表面积: 63.99 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: 3.76
• LOG S: -4.95
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3