N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 481421
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(n2cnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H16N6O/c23-16(20-15-9-17-14-3-1-2-8-22(14)15)12-4-6-13(7-5-12)21-10-18-19-11-21/h4-7,9-11H,1-3,8H2,(H,20,23)
• InChIKey: MWTOPGDUXJCFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.29224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.190894
• LogD (pH = 7.4): 0.8282752
• Log P: 0.85697687
• 摩尔折射率: 98.7979 cm^3
• 极化性: 32.44387 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.23
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3