3-fluoro-N-[2-(1H-indol-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 576979
• 分子式: C18H15FN4O
• 平均质量: 322.3363032
• 单一同位素质量: 322.12298934
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C18H15FN4O/c19-17-16(21-15-7-3-4-10-23(15)17)18(24)20-9-12-22-11-8-13-5-1-2-6-14(13)22/h1-8,10-11H,9,12H2,(H,20,24)
• InChIKey: WCSFWHATPYXCPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.56949
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3752673
• LogD (pH = 7.4): 2.3753142
• Log P: 2.3753412
• 摩尔折射率: 89.7826 cm^3
• 极化性: 34.253857 Å^3
• 极化表面积: 51.33 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: 2.76
• LOG S: -5.02
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 4