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

• ChemBase编号: 398636
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NS(=O)(=O)C)(C)C
• Canonical SMILES: CC1(C)CC(NS(=O)(=O)C)c2c(C1)n(nc2)c1ccccc1
• InChI: InChI=1S/C16H21N3O2S/c1-16(2)9-14(18-22(3,20)21)13-11-17-19(15(13)10-16)12-7-5-4-6-8-12/h4-8,11,14,18H,9-10H2,1-3H3
• InChIKey: RXEKWPPSQBRFED-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)methanesulfonamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)methanesulfonamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)methanesulfonamide

理论计算性质

Provided by Chembridge

• Log P: 2.77
• LOG S: -3.9
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 87.1749 cm^3
• 极化性: 34.791023 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.20198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8385884
• LogD (pH = 7.4): 1.8380635
• Log P: 1.838671