2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 752334
• 分子式: C13H13N5O3
• 平均质量: 287.27402
• 单一同位素质量: 287.1018393
• SMILES: n1(c(=O)c2n(cn1)ccc2)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=c1n(ncn2c1ccc2)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C13H13N5O3/c19-13-9-3-1-5-17(9)8-14-18(13)7-11-15-12(21-16-11)10-4-2-6-20-10/h1,3,5,8,10H,2,4,6-7H2
• InChIKey: DVBDWKJJIQVJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8659999
• LogD (pH = 7.4): 0.8661456
• Log P: 0.86614746
• 摩尔折射率: 73.1217 cm^3
• 极化性: 26.731178 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.0
• LOG S: -1.75
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 3