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

• ChemBase编号: 845593
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: n1(c2c(C(NC(=O)CSc3ccncc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CSc1ccncc1
• InChI: InChI=1S/C23H26N4OS/c1-16-6-4-5-7-20(16)27-21-13-23(2,3)12-19(18(21)14-25-27)26-22(28)15-29-17-8-10-24-11-9-17/h4-11,14,19H,12-13,15H2,1-3H3,(H,26,28)
• InChIKey: DZDJYXVWUQQVTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.887051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5288074
• LogD (pH = 7.4): 3.629349
• Log P: 3.630839
• 摩尔折射率: 118.8636 cm^3
• 极化性: 46.049023 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: -6.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5