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

• ChemBase编号: 514707
• 分子式: C16H13N7O
• 平均质量: 319.32072
• 单一同位素质量: 319.11815807
• SMILES: n1(c2cc(C(=O)NCc3c4n(nc3)cccc4)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C16H13N7O/c24-16(12-4-5-17-15(7-12)22-10-19-20-11-22)18-8-13-9-21-23-6-2-1-3-14(13)23/h1-7,9-11H,8H2,(H,18,24)
• InChIKey: DHJRSBTYKWDBOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48108387
• LogD (pH = 7.4): 0.4814655
• Log P: 0.4814704
• 摩尔折射率: 110.8868 cm^3
• 极化性: 32.867535 Å^3
• 极化表面积: 90.0 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: 1
• Log P: 0.25
• LOG S: -3.05
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4