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

• ChemBase编号: 743002
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CC(C1)c1cnccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H22N4O/c1-12(2)16-19-7-8-21(16)13(3)17(22)20-10-15(11-20)14-5-4-6-18-9-14/h4-9,12-13,15H,10-11H2,1-3H3
• InChIKey: VMXGJJRUSSWMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• 别名: 3-{1-[2-(2-isopropyl-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): 0.38077667
• LogD (pH = 7.4): 1.2822713
• Log P: 1.4160857
• 摩尔折射率: 84.9966 cm^3
• 极化性: 32.808876 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.78
• LOG S: -0.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4