N-ethyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 627800
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)Cn1ncn2c(c1=O)ccc2)CC
• InChI: InChI=1S/C16H20N6O3/c1-3-6-14-18-13(19-25-14)9-20(4-2)15(23)10-22-16(24)12-7-5-8-21(12)11-17-22/h5,7-8,11H,3-4,6,9-10H2,1-2H3
• InChIKey: NMRROWNHSFIWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: N-ethyl-2-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: N-ethyl-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.536677
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1682214
• LogD (pH = 7.4): 1.1683639
• Log P: 1.1683657
• 摩尔折射率: 91.0587 cm^3
• 极化性: 33.39305 Å^3
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.04
• 极化表面积: 98.53 Å^2
• 可自由旋转的化学键: 7