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

• ChemBase编号: 528673
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)Cc1cc(sc1)C(=O)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H25N3O2S/c1-15(27)21-9-16(14-29-21)10-22(28)25-19-11-23(2,3)12-20-18(19)13-24-26(20)17-7-5-4-6-8-17/h4-9,13-14,19H,10-12H2,1-3H3,(H,25,28)
• InChIKey: FKJOVYYACAOMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.01456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6484249
• LogD (pH = 7.4): 3.6484997
• Log P: 3.648501
• 摩尔折射率: 115.5885 cm^3
• 极化性: 44.526066 Å^3
• 极化表面积: 63.99 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.5
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5