4-{1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]azetidin-3-yl}pyridine

• ChemBase编号: 341401
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: N1(C(=O)c2c(c3n(ccn3)C)cccc2)CC(C1)c1ccncc1
• Canonical SMILES: O=C(c1ccccc1c1nccn1C)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C19H18N4O/c1-22-11-10-21-18(22)16-4-2-3-5-17(16)19(24)23-12-15(13-23)14-6-8-20-9-7-14/h2-11,15H,12-13H2,1H3
• InChIKey: PTATVIGXHMMUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[2-(1-methylimidazol-2-yl)benzoyl]azetidin-3-yl}pyridine
• 别名: 4-{1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0786012
• LogD (pH = 7.4): 1.6693921
• Log P: 1.6851045
• 摩尔折射率: 103.1338 cm^3
• 极化性: 35.49615 Å^3
• 极化表面积: 51.02 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: 0
• Log P: -0.8
• LOG S: -0.85
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3