N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 433850
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CSc1ncccc1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CSc1ccccn1
• InChI: InChI=1S/C23H26N4O2S/c1-23(2)12-19(26-21(28)15-30-22-6-4-5-11-24-22)18-14-25-27(20(18)13-23)16-7-9-17(29-3)10-8-16/h4-11,14,19H,12-13,15H2,1-3H3,(H,26,28)
• InChIKey: QFDFLRFLBISHKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.581836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5512803
• LogD (pH = 7.4): 3.5541668
• Log P: 3.554204
• 摩尔折射率: 120.5991 cm^3
• 极化性: 46.806328 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -6.35
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5