N-[1-(2,5-difluorophenyl)cyclopropyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 493249
• 分子式: C18H15F2N3O
• 平均质量: 327.3280064
• 单一同位素质量: 327.11831856
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2cn3c(nc(c3)C)cc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1ccc2n(c1)cc(n2)C)F
• InChI: InChI=1S/C18H15F2N3O/c1-11-9-23-10-12(2-5-16(23)21-11)17(24)22-18(6-7-18)14-8-13(19)3-4-15(14)20/h2-5,8-10H,6-7H2,1H3,(H,22,24)
• InChIKey: SPHDABFYSWKBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.322752
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7103804
• LogD (pH = 7.4): 2.3435714
• Log P: 2.3644462
• 摩尔折射率: 86.6492 cm^3
• 极化性: 31.65916 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.86
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3