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

• ChemBase编号: 365977
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1(c2c(C(NS(=O)(=O)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NS(=O)(=O)C
• InChI: InChI=1S/C17H23N3O2S/c1-12-7-5-6-8-15(12)20-16-10-17(2,3)9-14(13(16)11-18-20)19-23(4,21)22/h5-8,11,14,19H,9-10H2,1-4H3
• InChIKey: JADFBPHAOJBUTM-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]methanesulfonamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]methanesulfonamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.201761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3520103
• LogD (pH = 7.4): 2.3514845
• Log P: 2.3520923
• 摩尔折射率: 92.2161 cm^3
• 极化性: 36.554443 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.39
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2