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

• ChemBase编号: 619178
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NS(=O)(=O)CCC)(C)C
• Canonical SMILES: CCCS(=O)(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C18H25N3O2S/c1-4-10-24(22,23)20-16-11-18(2,3)12-17-15(16)13-19-21(17)14-8-6-5-7-9-14/h5-9,13,16,20H,4,10-12H2,1-3H3
• InChIKey: IIVHVSJSWYIFQQ-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)propane-1-sulfonamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)propane-1-sulfonamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.202471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.870108
• LogD (pH = 7.4): 2.8695838
• Log P: 2.8701906
• 摩尔折射率: 96.5713 cm^3
• 极化性: 38.47355 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.0
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4