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

• ChemBase编号: 399467
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1c(noc1CN1C(c2c(nc[nH]2)CC1)c1ncccc1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1[nH]cn2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-2-6-14(7-3-1)20-24-17(27-25-20)12-26-11-9-15-18(23-13-22-15)19(26)16-8-4-5-10-21-16/h1-8,10,13,19H,9,11-12H2,(H,22,23)
• InChIKey: LIWJNLKPIWOSIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.517705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.865677
• LogD (pH = 7.4): 2.566801
• Log P: 2.5963964
• 摩尔折射率: 111.8104 cm^3
• 极化性: 38.896004 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.65
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4