N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 581063
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(c2n(nc1)cccc2)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H17FN4O2/c20-14-5-3-4-13(8-14)11-23-12-15(9-18(23)25)22-19(26)16-10-21-24-7-2-1-6-17(16)24/h1-8,10,15H,9,11-12H2,(H,22,26)
• InChIKey: MZSWPFOIUYIJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.695177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6883113
• LogD (pH = 7.4): 1.6883217
• Log P: 1.6883221
• 摩尔折射率: 104.8828 cm^3
• 极化性: 35.75166 Å^3
• 极化表面积: 66.71 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: 1
• Log P: 1.3
• LOG S: -2.88
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4