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

• ChemBase编号: 619316
• 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)c3c(nccc3)SC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: CSc1ncccc1C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C23H26N4OS/c1-15-8-5-6-10-19(15)27-20-13-23(2,3)12-18(17(20)14-25-27)26-21(28)16-9-7-11-24-22(16)29-4/h5-11,14,18H,12-13H2,1-4H3,(H,26,28)
• InChIKey: WLDWULCEHIHHCO-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-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.432286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7158732
• LogD (pH = 7.4): 4.716225
• Log P: 4.7162304
• 摩尔折射率: 120.2011 cm^3
• 极化性: 45.847977 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -7.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3