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

• ChemBase编号: 713645
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCn1cncn1
• InChI: InChI=1S/C14H20N6O2/c1-10(2)13-17-14(22-18-13)11-4-3-6-20(11)12(21)5-7-19-9-15-8-16-19/h8-11H,3-7H2,1-2H3
• InChIKey: GIVMQOYEVOFQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 3-isopropyl-5-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 0.9140969
• LogD (pH = 7.4): 0.91434056
• Log P: 0.91434366
• 摩尔折射率: 92.2029 cm^3
• 极化性: 29.871025 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.22
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5