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

• ChemBase编号: 736653
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: n1(c2c(C(NC(=O)Cc3sccc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)Cc1cccs1
• InChI: InChI=1S/C22H25N3OS/c1-15-7-4-5-9-19(15)25-20-13-22(2,3)12-18(17(20)14-23-25)24-21(26)11-16-8-6-10-27-16/h4-10,14,18H,11-13H2,1-3H3,(H,24,26)
• InChIKey: XAMZHROOJYFNKH-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-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355488
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6041994
• LogD (pH = 7.4): 4.604274
• Log P: 4.6042747
• 摩尔折射率: 110.2269 cm^3
• 极化性: 42.542835 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: -6.61
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4