N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 373087
• 分子式: C16H13N7O
• 平均质量: 319.32072
• 单一同位素质量: 319.11815807
• SMILES: n12c(C(=O)NCc3nc(n[nH]3)c3ccncc3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C16H13N7O/c24-16(13-3-1-2-12-6-9-19-23(12)13)18-10-14-20-15(22-21-14)11-4-7-17-8-5-11/h1-9H,10H2,(H,18,24)(H,20,21,22)
• InChIKey: KZHHPMYFHOTKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 7.763494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1881413
• LogD (pH = 7.4): 1.0406462
• Log P: 1.1916592
• 摩尔折射率: 109.8858 cm^3
• 极化性: 33.530315 Å^3
• 极化表面积: 100.86 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: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.12
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 4