5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 404620
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C(c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC2c2onc(n2)c2ccccc2)[nH]c2n1ncn2
• InChI: InChI=1S/C18H17N7O2/c26-15-9-13(21-18-19-11-20-25(15)18)10-24-8-4-7-14(24)17-22-16(23-27-17)12-5-2-1-3-6-12/h1-3,5-6,9,11,14H,4,7-8,10H2,(H,19,20,21)
• InChIKey: OCMFAWZFCGLKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.419627
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9032531
• LogD (pH = 7.4): 2.7674887
• Log P: 2.8044918
• 摩尔折射率: 112.5637 cm^3
• 极化性: 37.017357 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.83
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 4