3-[1-(4-phenyl-1H-imidazole-5-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 351889
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1c1ccccc1)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H16N4O/c23-18(22-10-15(11-22)14-7-4-8-19-9-14)17-16(20-12-21-17)13-5-2-1-3-6-13/h1-9,12,15H,10-11H2,(H,20,21)
• InChIKey: JZYGFIRKJSQWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-phenyl-1H-imidazole-5-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 3-[1-(5-phenyl-3H-imidazole-4-carbonyl)azetidin-3-yl]pyridine
• 别名: 3-{1-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• Acid pKa: 10.131846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2818953
• LogD (pH = 7.4): 1.3875067
• Log P: 1.389735
• 摩尔折射率: 87.7772 cm^3
• 极化性: 34.43529 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: 1.43
• LOG S: -1.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3