(2S)-1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 818287
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(C(=O)N2[C@H](C(=O)N)CCC2)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1nc2n(c1)cc(cc2)C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C19H17FN4O2/c20-14-6-3-12(4-7-14)15-11-23-10-13(5-8-17(23)22-15)19(26)24-9-1-2-16(24)18(21)25/h3-8,10-11,16H,1-2,9H2,(H2,21,25)/t16-/m0/s1
• InChIKey: FHBUUZLRZZQGME-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide
• 别名: 1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.746198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3349108
• LogD (pH = 7.4): 1.5191306
• Log P: 1.5221139
• 摩尔折射率: 94.9819 cm^3
• 极化性: 36.419704 Å^3

Provided by Chembridge

• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.01