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

• ChemBase编号: 318085
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1C(c2nc(no2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C16H18N6O3/c1-11-18-15(25-19-11)12-5-2-3-8-21(12)14(23)9-22-16(24)13-6-4-7-20(13)10-17-22/h4,6-7,10,12H,2-3,5,8-9H2,1H3
• InChIKey: CYRWQCDFTJJVLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.496488
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7192526
• LogD (pH = 7.4): 0.7193951
• Log P: 0.71939695
• 摩尔折射率: 88.9695 cm^3
• 极化性: 32.684605 Å^3
• 极化表面积: 96.83 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: -0.43
• LOG S: -2.64
• 极化表面积: 98.53 Å^2
• 可自由旋转的化学键: 3