N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 646288
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c12C(C(=O)NCc3nc(on3)Cc3sccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C15H16N6O2S/c22-15(14-13-10(3-4-16-14)18-8-19-13)17-7-11-20-12(23-21-11)6-9-2-1-5-24-9/h1-2,5,8,14,16H,3-4,6-7H2,(H,17,22)(H,18,19)
• InChIKey: VTBSLWIITAMWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.93551
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8164497
• LogD (pH = 7.4): 0.38804242
• Log P: 0.48926276
• 摩尔折射率: 88.527 cm^3
• 极化性: 33.098267 Å^3
• 极化表面积: 108.73 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: 6
• 质子供体: 3
• Log P: -1.09
• LOG S: -2.09
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 5