N-[4-methoxy-2-(2-methylpropanamido)phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 459562
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c2n(nc1)cccc2)C(=O)Nc1c(NC(=O)C(C)C)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c1-12(2)18(24)22-16-10-13(26-3)7-8-15(16)21-19(25)14-11-20-23-9-5-4-6-17(14)23/h4-12H,1-3H3,(H,21,25)(H,22,24)
• InChIKey: KIJIAPYPLUUFRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[2-(isobutyrylamino)-4-methoxyphenyl]pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.88564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9186187
• LogD (pH = 7.4): 2.9186153
• Log P: 2.918629
• 摩尔折射率: 112.039 cm^3
• 极化性: 37.650585 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.72
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5