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

• ChemBase编号: 633640
• 分子式: C17H13FN4O2
• 平均质量: 324.3091232
• 单一同位素质量: 324.1022539
• SMILES: c1(nc(c(o1)C)Cn1c(=O)c2n(cn1)ccc2)c1c(F)cccc1
• Canonical SMILES: Cc1oc(nc1Cn1ncn2c(c1=O)ccc2)c1ccccc1F
• InChI: InChI=1S/C17H13FN4O2/c1-11-14(20-16(24-11)12-5-2-3-6-13(12)18)9-22-17(23)15-7-4-8-21(15)10-19-22/h2-8,10H,9H2,1H3
• InChIKey: KTYGGMXTZSQGCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0442908
• LogD (pH = 7.4): 2.0444593
• Log P: 2.0444615
• 摩尔折射率: 95.4694 cm^3
• 极化性: 31.874172 Å^3
• 极化表面积: 63.63 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.97
• 极化表面积: 65.33 Å^2
• 可自由旋转的化学键: 3