N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 546913
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C18H16N6O/c1-13-6-5-9-23-15(10-19-17(13)23)11-20-18(25)16-12-21-22-24(16)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,20,25)
• InChIKey: OLRFRZHIWWZJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.275439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8540335
• LogD (pH = 7.4): 1.5726329
• Log P: 1.6167052
• 摩尔折射率: 96.039 cm^3
• 极化性: 35.52103 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: 2.47
• LOG S: -3.73
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4