3-(propan-2-yl)-5-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

• ChemBase编号: 582030
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2ccc(n3cnnc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C18H20N6O2/c1-12(2)16-21-17(26-22-16)15-4-3-9-24(15)18(25)13-5-7-14(8-6-13)23-10-19-20-11-23/h5-8,10-12,15H,3-4,9H2,1-2H3
• InChIKey: ZVUNMQSCJZJTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7718205
• LogD (pH = 7.4): 1.7719547
• Log P: 1.7719563
• 摩尔折射率: 108.7622 cm^3
• 极化性: 36.18045 Å^3
• 极化表面积: 89.94 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: 0
• Log P: -0.02
• LOG S: -3.06
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4