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

• ChemBase编号: 767421
• 分子式: C13H14N4O
• 平均质量: 242.27646
• 单一同位素质量: 242.11676109
• SMILES: c1(C(=O)N2CC(C2)c2ncccc2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C13H14N4O/c1-9-12(16-8-15-9)13(18)17-6-10(7-17)11-4-2-3-5-14-11/h2-5,8,10H,6-7H2,1H3,(H,15,16)
• InChIKey: XRKKGOPCCPBQNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.922034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35396287
• LogD (pH = 7.4): -0.19232339
• Log P: -0.18978298
• 摩尔折射率: 67.0744 cm^3
• 极化性: 25.249432 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.51
• LOG S: -0.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2