3-fluoro-7-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 853136
• 分子式: C17H14FN5O2S
• 平均质量: 371.3887632
• 单一同位素质量: 371.08522393
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H14FN5O2S/c1-10-4-5-23-13(7-10)21-15(16(23)18)17(24)19-9-14-20-12(22-25-14)8-11-3-2-6-26-11/h2-7H,8-9H2,1H3,(H,19,24)
• InChIKey: HWFGVWUHRCEHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-7-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-7-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-7-methyl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.173338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6815212
• LogD (pH = 7.4): 2.6815336
• Log P: 2.6816013
• 摩尔折射率: 95.5435 cm^3
• 极化性: 34.284058 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5