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

• ChemBase编号: 693680
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c1(c2n(nc1)cccc2)C(=O)Nc1ccc(NC(=O)c2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1ccc(cc1)NC(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C22H18N4O2/c1-15-5-7-16(8-6-15)21(27)24-17-9-11-18(12-10-17)25-22(28)19-14-23-26-13-3-2-4-20(19)26/h2-14H,1H3,(H,24,27)(H,25,28)
• InChIKey: OEPMNEBNZMGWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-methylbenzamido)phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[4-(4-methylbenzamido)phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{4-[(4-methylbenzoyl)amino]phenyl}pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.647814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.200364
• LogD (pH = 7.4): 4.2003717
• Log P: 4.200374
• 摩尔折射率: 122.0861 cm^3
• 极化性: 40.94207 Å^3
• 极化表面积: 75.5 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: 2
• Log P: 3.57
• LOG S: -4.95
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4