N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 666613
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H14N6O/c24-17(15-11-19-21-23(15)14-6-2-1-3-7-14)18-10-13-12-22-9-5-4-8-16(22)20-13/h1-9,11-12H,10H2,(H,18,24)
• InChIKey: JNHGPDGZLYDVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.091109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7290412
• LogD (pH = 7.4): 1.2506589
• Log P: 1.2647545
• 摩尔折射率: 90.5981 cm^3
• 极化性: 33.758106 Å^3
• 极化表面积: 77.11 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: 1.66
• LOG S: -2.94
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4