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

• ChemBase编号: 546243
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NC(c1ncnn1CCC)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)c1ccc2n(c1)cc(n2)c1ccccc1)C
• InChI: InChI=1S/C21H22N6O/c1-3-11-27-20(22-14-23-27)15(2)24-21(28)17-9-10-19-25-18(13-26(19)12-17)16-7-5-4-6-8-16/h4-10,12-15H,3,11H2,1-2H3,(H,24,28)
• InChIKey: RKDXXMOPLCITPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.174139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6641629
• LogD (pH = 7.4): 2.85098
• Log P: 2.854016
• 摩尔折射率: 120.4593 cm^3
• 极化性: 41.716038 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.13
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6