N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 472511
• 分子式: C17H15ClFN3O
• 平均质量: 331.7719032
• 单一同位素质量: 331.08876802
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCc1c(Cl)cccc1F
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C17H15ClFN3O/c1-11-5-6-16-21-15(10-22(16)9-11)17(23)20-8-7-12-13(18)3-2-4-14(12)19/h2-6,9-10H,7-8H2,1H3,(H,20,23)
• InChIKey: RBAJWPKIZYYIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.673217
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4839408
• LogD (pH = 7.4): 3.4929028
• Log P: 3.4930184
• 摩尔折射率: 88.9695 cm^3
• 极化性: 32.74005 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.25
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4