4-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile

• ChemBase编号: 1459
• 分子式: C13H8N6
• 平均质量: 248.24282
• 单一同位素质量: 248.08104429
• SMILES: c1cnccc1c1nc(n[nH]1)c1cc(ncc1)C#N
• Canonical SMILES: N#Cc1nccc(c1)c1n[nH]c(n1)c1ccncc1
• InChI: InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)
• InChIKey: UBVZQGOVTLIHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile
• IUPAC传统名: 4-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile
• 别名: 4-[5-Pyridin-4-Yl-1h-[1,2,4]Triazol-3-Yl]-Pyridine-2-Carbonitrile

登记号

• PubChem SID: 160964918; 46508374
• PubChem CID: 5288320

理论计算性质

JChem

• Acid pKa: 11.055264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8074788
• LogD (pH = 7.4): 1.8172232
• Log P: 1.8174437
• 摩尔折射率: 90.468 cm^3
• 极化性: 26.842375 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.47
• LOG S: -3.5
• 溶解度: 7.79e-02 g/l

详细说明

DrugBank - DB01685

Drug information: experimental