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

• ChemBase编号: 769851
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CSc1ccncc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CSc1ccncc1
• InChI: InChI=1S/C23H26N4OS/c1-16-4-6-17(7-5-16)27-21-13-23(2,3)12-20(19(21)14-25-27)26-22(28)15-29-18-8-10-24-11-9-18/h4-11,14,20H,12-13,15H2,1-3H3,(H,26,28)
• InChIKey: CKRIWRYPKLRHAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.878437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.528807
• LogD (pH = 7.4): 3.629349
• Log P: 3.630839
• 摩尔折射率: 118.8636 cm^3
• 极化性: 46.04763 Å^3
• 极化表面积: 59.81 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: 4.16
• LOG S: -6.42
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5