3-[(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}azetidin-3-yl)oxy]pyridine

• ChemBase编号: 854567
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CC(C1)Oc1cnccc1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CC(C1)Oc1cccnc1
• InChI: InChI=1S/C15H17N5O2/c21-15(14-13-12(3-5-17-14)18-9-19-13)20-7-11(8-20)22-10-2-1-4-16-6-10/h1-2,4,6,9,11,14,17H,3,5,7-8H2,(H,18,19)
• InChIKey: ONMNDJXHYQMPIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}azetidin-3-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}azetidin-3-yl)oxy]pyridine
• 别名: 4-{[3-(3-pyridinyloxy)-1-azetidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1602688
• LogD (pH = 7.4): -0.93160284
• Log P: -0.82486844
• 摩尔折射率: 78.7283 cm^3
• 极化性: 30.633093 Å^3
• 极化表面积: 83.14 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: 2
• Log P: -1.45
• LOG S: -1.46
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3