N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 485927
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: n1c(n[nH]c1CNC(=O)c1cn2c(ncc2)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C17H14N6O/c24-17(13-6-7-15-18-8-9-23(15)11-13)19-10-14-20-16(22-21-14)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,24)(H,20,21,22)
• InChIKey: JYBJJNAWHOMXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.056855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2050319
• LogD (pH = 7.4): 1.7564825
• Log P: 1.7701449
• 摩尔折射率: 102.1237 cm^3
• 极化性: 33.75448 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 1.68
• LOG S: -2.96
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4