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

• ChemBase编号: 767115
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c1(nnc(o1)CN1Cc2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nnc(o1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H14N6O/c1-2-10(6-15-4-1)14-19-18-13(21-14)8-20-5-3-11-12(7-20)17-9-16-11/h1-2,4,6,9H,3,5,7-8H2,(H,16,17)
• InChIKey: WPACFFKAXDMJPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6728188
• LogD (pH = 7.4): -0.86959547
• Log P: -0.8049903
• 摩尔折射率: 88.1407 cm^3
• 极化性: 29.32507 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -0.91
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3