2-(5-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 633884
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCc1nc(no1)c1ncccc1
• Canonical SMILES: Cc1ccsc1c1nccn1CCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H15N5OS/c1-12-6-11-24-15(12)17-19-8-10-22(17)9-5-14-20-16(21-23-14)13-4-2-3-7-18-13/h2-4,6-8,10-11H,5,9H2,1H3
• InChIKey: AQVFFEZLPZYWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-(5-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3750598
• LogD (pH = 7.4): 3.6504982
• Log P: 3.6557703
• 摩尔折射率: 113.0795 cm^3
• 极化性: 35.453613 Å^3
• 极化表面积: 69.63 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: 0
• Log P: 2.44
• LOG S: -3.74
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5