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

• ChemBase编号: 434756
• 分子式: C16H13N5O2
• 平均质量: 307.30672
• 单一同位素质量: 307.10692468
• SMILES: n1(c(=O)c2n(cn1)ccc2)Cc1nc(on1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1onc(n1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C16H13N5O2/c1-11-4-6-12(7-5-11)15-18-14(19-23-15)9-21-16(22)13-3-2-8-20(13)10-17-21/h2-8,10H,9H2,1H3
• InChIKey: PPWWGPFGUGCTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(4-methylphenyl)-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-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-{[5-(4-methylphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.888931
• LogD (pH = 7.4): 2.8890767
• Log P: 2.8890786
• 摩尔折射率: 95.0841 cm^3
• 极化性: 31.313553 Å^3
• 极化表面积: 76.52 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.12
• 极化表面积: 78.22 Å^2
• 可自由旋转的化学键: 3