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

• ChemBase编号: 598230
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)Cc1cc(sc1)C(=O)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C24H27N3O2S/c1-15-5-7-18(8-6-15)27-21-12-24(3,4)11-20(19(21)13-25-27)26-23(29)10-17-9-22(16(2)28)30-14-17/h5-9,13-14,20H,10-12H2,1-4H3,(H,26,29)
• InChIKey: IYHYOHAPJRWYIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.059862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.161846
• LogD (pH = 7.4): 4.161921
• Log P: 4.1619225
• 摩尔折射率: 120.6297 cm^3
• 极化性: 46.288517 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: 4.5
• LOG S: -7.07
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5