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

• ChemBase编号: 621591
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1(c2c(C(NC(=O)C(C)(C)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(C(C)(C)C)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C21H29N3O/c1-14-9-7-8-10-17(14)24-18-12-21(5,6)11-16(15(18)13-22-24)23-19(25)20(2,3)4/h7-10,13,16H,11-12H2,1-6H3,(H,23,25)
• InChIKey: JSORHHWLNQTDED-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]-2,2-dimethylpropanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2,2-dimethylpropanamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.61957
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.656514
• LogD (pH = 7.4): 4.656589
• Log P: 4.65659
• 摩尔折射率: 102.3175 cm^3
• 极化性: 39.841385 Å^3
• 极化表面积: 46.92 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: 4.52
• LOG S: -5.67
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3