N-[4-(1-{imidazo[1,2-a]pyridin-3-ylmethyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide

• ChemBase编号: 349061
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(n2c(nc1)cccc2)Cn1nnc(c1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C18H16N6O/c1-13(25)20-15-7-5-14(6-8-15)17-12-23(22-21-17)11-16-10-19-18-4-2-3-9-24(16)18/h2-10,12H,11H2,1H3,(H,20,25)
• InChIKey: JDWXESRBYZHTGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9606706
• LogD (pH = 7.4): 1.6780405
• Log P: 1.7217939
• 摩尔折射率: 107.3141 cm^3
• 极化性: 36.399883 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: 1.45
• LOG S: -2.86
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4