2-{1-[3-(1H-imidazol-2-yl)benzoyl]azetidin-3-yl}pyridine

• ChemBase编号: 575467
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H16N4O/c23-18(22-11-15(12-22)16-6-1-2-7-19-16)14-5-3-4-13(10-14)17-20-8-9-21-17/h1-10,15H,11-12H2,(H,20,21)
• InChIKey: WUCLIAHCVGBCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(1H-imidazol-2-yl)benzoyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[3-(1H-imidazol-2-yl)benzoyl]azetidin-3-yl}pyridine
• 别名: 2-{1-[3-(1H-imidazol-2-yl)benzoyl]azetidin-3-yl}pyridine

理论计算性质

JChem

• Acid pKa: 12.62412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0863303
• LogD (pH = 7.4): 1.7546803
• Log P: 1.783616
• 摩尔折射率: 97.707 cm^3
• 极化性: 33.73005 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -0.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3