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

• ChemBase编号: 481956
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)CCCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)CCCn1cncn1
• InChI: InChI=1S/C17H19N7O2/c25-15(7-4-9-23-12-18-11-20-23)24-10-3-6-14(24)17-21-16(22-26-17)13-5-1-2-8-19-13/h1-2,5,8,11-12,14H,3-4,6-7,9-10H2
• InChIKey: HJYQUHJMONVYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 2-(5-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.99944836
• LogD (pH = 7.4): 0.9996942
• Log P: 0.9996974
• 摩尔折射率: 116.0143 cm^3
• 极化性: 35.613724 Å^3
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.88
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 6