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

• ChemBase编号: 688617
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cnccc2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C16H17N5O/c1-11-7-14(22-20-11)16-15-13(18-10-19-15)4-6-21(16)9-12-3-2-5-17-8-12/h2-3,5,7-8,10,16H,4,6,9H2,1H3,(H,18,19)
• InChIKey: XZWUPXPZBGHYQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.91238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33759043
• LogD (pH = 7.4): 0.42379656
• Log P: 0.4679794
• 摩尔折射率: 83.0554 cm^3
• 极化性: 31.25681 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: 0.29
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3