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

• ChemBase编号: 411575
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(n[nH]c1c1ccc(c2nc(on2)C2CC2)cc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C17H17N5O2/c1-3-11(16-19-17(24-22-16)12-5-6-12)4-2-10(1)14-18-15(21-20-14)13-7-8-23-9-13/h1-4,12-13H,5-9H2,(H,18,20,21)
• InChIKey: OOHRCVNISXATBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4960938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3304973
• LogD (pH = 7.4): 3.0888307
• Log P: 3.3347876
• 摩尔折射率: 110.5083 cm^3
• 极化性: 33.884666 Å^3
• 极化表面积: 89.72 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: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.55
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 4