3-fluoro-N-[2-(1H-imidazol-4-yl)ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 453594
• 分子式: C14H14FN5O
• 平均质量: 287.2922632
• 单一同位素质量: 287.11823831
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H14FN5O/c1-9-3-2-4-11-19-12(13(15)20(9)11)14(21)17-6-5-10-7-16-8-18-10/h2-4,7-8H,5-6H2,1H3,(H,16,18)(H,17,21)
• InChIKey: JTMOIAMFHGQCOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[2-(1H-imidazol-4-yl)ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[2-(1H-imidazol-4-yl)ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[2-(1H-imidazol-4-yl)ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.574672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4139493
• LogD (pH = 7.4): 0.32317877
• Log P: 0.37523124
• 摩尔折射率: 76.6047 cm^3
• 极化性: 27.722082 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 0.38
• LOG S: -1.62
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4