2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 695192
• 分子式: C12H14N4O2
• 平均质量: 246.26516
• 单一同位素质量: 246.11167571
• SMILES: c1(=O)n(ncn2c1ccc2)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C12H14N4O2/c1-2-9-6-10(18-14-9)7-16-12(17)11-4-3-5-15(11)8-13-16/h3-5,8,10H,2,6-7H2,1H3
• InChIKey: LRFOGAURHLEMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-[(3-ethyl-4,5-dihydroisoxazol-5-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): 0.94333094
• LogD (pH = 7.4): 0.9503416
• Log P: 0.95043164
• 摩尔折射率: 65.1691 cm^3
• 极化性: 24.498983 Å^3
• 极化表面积: 59.19 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: 0.95
• LOG S: -1.81
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 3