N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 385190
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H16N6O/c23-16(19-15-11-17-14-8-4-5-9-21(14)15)13-10-18-20-22(13)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,19,23)
• InChIKey: HQDABXARNBXCAE-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}-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.353795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0240977
• LogD (pH = 7.4): 1.6517315
• Log P: 1.6792078
• 摩尔折射率: 87.2295 cm^3
• 极化性: 32.4466 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: 1.39
• LOG S: -2.64
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3