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

• ChemBase编号: 734999
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)Cc1sccc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)Cc1cccs1
• InChI: InChI=1S/C22H25N3OS/c1-15-6-8-16(9-7-15)25-20-13-22(2,3)12-19(18(20)14-23-25)24-21(26)11-17-5-4-10-27-17/h4-10,14,19H,11-13H2,1-3H3,(H,24,26)
• InChIKey: MUZFFKLGHQEDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.346007
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.604199
• LogD (pH = 7.4): 4.604274
• Log P: 4.6042747
• 摩尔折射率: 110.2269 cm^3
• 极化性: 42.54145 Å^3
• 极化表面积: 46.92 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: 4.93
• LOG S: -6.86
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4