2-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 504266
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: Cc1[nH]c(nc1C(=O)N1CC(C1)c1ccccn1)c1ccccc1
• InChI: InChI=1S/C19H18N4O/c1-13-17(22-18(21-13)14-7-3-2-4-8-14)19(24)23-11-15(12-23)16-9-5-6-10-20-16/h2-10,15H,11-12H2,1H3,(H,21,22)
• InChIKey: ORBWSAIEGBGENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 2-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)azetidin-3-yl]pyridine
• 别名: 2-{1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]azetidin-3-yl}pyridine

理论计算性质

JChem

• Acid pKa: 10.570704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.329864
• LogD (pH = 7.4): 2.3682597
• Log P: 2.3690276
• 摩尔折射率: 102.4847 cm^3
• 极化性: 35.50466 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: 1.53
• LOG S: -1.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3