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

• ChemBase编号: 123439
• 分子式: C13H11N5
• 平均质量: 237.25994
• 单一同位素质量: 237.10144538
• SMILES: n1c([nH]nc1c1ccc(N)cc1)c1ncccc1
• Canonical SMILES: Nc1ccc(cc1)c1n[nH]c(n1)c1ccccn1
• InChI: InChI=1S/C13H11N5/c14-10-6-4-9(5-7-10)12-16-13(18-17-12)11-3-1-2-8-15-11/h1-8H,14H2,(H,16,17,18)
• InChIKey: VTQOHVNJXHOGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl]aniline
• IUPAC传统名: 4-[5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl]aniline
• 别名: 4-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)aniline

登记号

• PubChem SID: 162217792
• PubChem CID: 24220876

理论计算性质

• Acid pKa: 8.384926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.415289
• LogD (pH = 7.4): 2.375349
• Log P: 2.4168847
• 摩尔折射率: 91.6037 cm^3
• 极化性: 27.06056 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true