5-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)phenyl]-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 517262
• 分子式: C19H15N5O
• 平均质量: 329.3553
• 单一同位素质量: 329.12766013
• SMILES: n1c([nH]nc1C1CC1)c1c(c2nc(no2)c2ccccc2)cccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)c1ccccc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C19H15N5O/c1-2-6-12(7-3-1)17-21-19(25-24-17)15-9-5-4-8-14(15)18-20-16(22-23-18)13-10-11-13/h1-9,13H,10-11H2,(H,20,22,23)
• InChIKey: PJOWAUPNQKTDKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.678861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1453447
• LogD (pH = 7.4): 4.970946
• Log P: 5.148175
• 摩尔折射率: 127.1735 cm^3
• 极化性: 36.92389 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.22
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4