N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)ethane-1-sulfonamide

• ChemBase编号: 739944
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NS(=O)(=O)CC)(C)C
• Canonical SMILES: CCS(=O)(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C17H23N3O2S/c1-4-23(21,22)19-15-10-17(2,3)11-16-14(15)12-18-20(16)13-8-6-5-7-9-13/h5-9,12,15,19H,4,10-11H2,1-3H3
• InChIKey: KVSYXLNMZLPHHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.342254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3475876
• LogD (pH = 7.4): 2.347228
• Log P: 2.3476682
• 摩尔折射率: 92.0473 cm^3
• 极化性: 36.632027 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: 3.3
• LOG S: -4.45
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3