N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 612951
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12n(c(cn1)CC(=O)NCc1n(cnn1)C1CCCCC1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H24N6O/c1-14-6-5-9-24-16(11-21-19(14)24)10-18(26)20-12-17-23-22-13-25(17)15-7-3-2-4-8-15/h5-6,9,11,13,15H,2-4,7-8,10,12H2,1H3,(H,20,26)
• InChIKey: ROHNUCNUVIEXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.239198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19469887
• LogD (pH = 7.4): 0.937811
• Log P: 0.98911816
• 摩尔折射率: 101.9031 cm^3
• 极化性: 37.557354 Å^3
• 极化表面积: 77.11 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: 0.94
• LOG S: -2.57
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5