3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 755176
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(C1)c1cnccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C16H20N4O/c1-2-15-18-7-9-19(15)8-5-16(21)20-11-14(12-20)13-4-3-6-17-10-13/h3-4,6-7,9-10,14H,2,5,8,11-12H2,1H3
• InChIKey: WSYDOFJLQQYROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• 别名: 3-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5372297
• LogD (pH = 7.4): 0.34320378
• Log P: 0.5413479
• 摩尔折射率: 80.6276 cm^3
• 极化性: 30.969519 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.26
• LOG S: -1.51
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5