6-chloro-3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 579931
• 分子式: C15H16ClFN4O2
• 平均质量: 338.7645432
• 单一同位素质量: 338.09458167
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C15H16ClFN4O2/c16-10-4-5-11-19-13(14(17)21(11)9-10)15(23)18-6-2-8-20-7-1-3-12(20)22/h4-5,9H,1-3,6-8H2,(H,18,23)
• InChIKey: SLRKOGABGPDQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.581243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38765872
• LogD (pH = 7.4): 0.3877022
• Log P: 0.38772842
• 摩尔折射率: 84.5662 cm^3
• 极化性: 31.216991 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.39
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5