N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(thiophen-2-yl)propanamide

• ChemBase编号: 455375
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCc1sccc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CCc1cccs1
• InChI: InChI=1S/C22H25N3OS/c1-22(2)13-19(24-21(26)11-10-17-9-6-12-27-17)18-15-23-25(20(18)14-22)16-7-4-3-5-8-16/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H,24,26)
• InChIKey: NBEZQIXPUSUFDF-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)-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(thiophen-2-yl)propanamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.427731
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.535346
• LogD (pH = 7.4): 4.535421
• Log P: 4.535422
• 摩尔折射率: 109.9407 cm^3
• 极化性: 42.621616 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.69
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5