4-{5-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 618199
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1c(n[nH]c1CCCc1nc(no1)c1ccncc1)C1CC1
• Canonical SMILES: n1ccc(cc1)c1noc(n1)CCCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H16N6O/c1(2-12-17-14(20-19-12)10-4-5-10)3-13-18-15(21-22-13)11-6-8-16-9-7-11/h6-10H,1-5H2,(H,17,19,20)
• InChIKey: INAQNANCHMKDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[3-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 4-{5-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• Acid pKa: 10.4139385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.601975
• LogD (pH = 7.4): 2.6028235
• Log P: 2.6032481
• 摩尔折射率: 92.6034 cm^3
• 极化性: 30.44631 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.06
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6