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

• ChemBase编号: 474758
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ncccc1)Cc1nc(no1)CCC
• Canonical SMILES: CCCc1noc(n1)CN1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C17H20N6O/c1-2-5-14-21-15(24-22-14)10-23-9-7-12-16(20-11-19-12)17(23)13-6-3-4-8-18-13/h3-4,6,8,11,17H,2,5,7,9-10H2,1H3,(H,19,20)
• InChIKey: UTKZMUPXEXVMJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3-propyl-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-propyl-1,2,4-oxadiazol-5-yl)methyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 5-[(3-propyl-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): 1.100895
• LogD (pH = 7.4): 1.7929908
• Log P: 1.822266
• 摩尔折射率: 90.2516 cm^3
• 极化性: 34.0778 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 0.37
• LOG S: -2.9
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3