5-[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 346407
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)n(nnc1)c1ccccc1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H20N6O2/c1-12(2)16-20-17(26-21-16)14-9-6-10-23(14)18(25)15-11-19-22-24(15)13-7-4-3-5-8-13/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3
• InChIKey: KGGVLPJOHCKQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[1-(3-phenyl-1,2,3-triazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]pyrrolidin-2-yl}-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): 2.5486972
• LogD (pH = 7.4): 2.5486975
• Log P: 2.5486975
• 摩尔折射率: 97.1938 cm^3
• 极化性: 36.18242 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: 1.97
• LOG S: -3.45
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4