2-(1-cyclohexyl-5-{2,7-dimethylimidazo[1,2-a]pyridin-3-yl}-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 402139
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2n3c(nc2C)cc(cc3)C)n(nc(n1)CC(=O)N)C1CCCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1c(C)nc2n1ccc(c2)C)C1CCCCC1
• InChI: InChI=1S/C19H24N6O/c1-12-8-9-24-17(10-12)21-13(2)18(24)19-22-16(11-15(20)26)23-25(19)14-6-4-3-5-7-14/h8-10,14H,3-7,11H2,1-2H3,(H2,20,26)
• InChIKey: XBYDAPGEDZOROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-5-{2,7-dimethylimidazo[1,2-a]pyridin-3-yl}-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(1-cyclohexyl-5-{2,7-dimethylimidazo[1,2-a]pyridin-3-yl}-1,2,4-triazol-3-yl)acetamide
• 别名: 2-[1-cyclohexyl-5-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 3.05
• LOG S: -4.37
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 122.4306 cm^3
• 极化性: 38.138176 Å^3
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.940156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3591998
• LogD (pH = 7.4): 2.5155685
• Log P: 2.5179975