1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2-ethyl-2,5-dihydro-1H-pyrrole

• ChemBase编号: 408781
• 分子式: C14H13ClFN3O
• 平均质量: 293.7239232
• 单一同位素质量: 293.07311795
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)c1nc2n(c1F)cc(cc2)Cl
• InChI: InChI=1S/C14H13ClFN3O/c1-2-10-4-3-7-18(10)14(20)12-13(16)19-8-9(15)5-6-11(19)17-12/h3-6,8,10H,2,7H2,1H3
• InChIKey: RPQOJYONQADFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2-ethyl-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2-ethyl-2,5-dihydropyrrole
• 别名: 6-chloro-2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-3-fluoroimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3736231
• LogD (pH = 7.4): 2.3736901
• Log P: 2.373691
• 摩尔折射率: 76.7043 cm^3
• 极化性: 27.835897 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.86
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2