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

• ChemBase编号: 602567
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(n2c(nn1)nc(cc2)C)c1nc(no1)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C17H23N7O/c1-3-7-23-8-5-13(6-9-23)11-14-19-16(25-22-14)15-20-21-17-18-12(2)4-10-24(15)17/h4,10,13H,3,5-9,11H2,1-2H3
• InChIKey: GJESFRPSNUNHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-propylpiperidine
• IUPAC传统名: 4-[(5-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-propylpiperidine
• 别名: 7-methyl-3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0498648
• LogD (pH = 7.4): -0.60180515
• Log P: 1.4056312
• 摩尔折射率: 119.4788 cm^3
• 极化性: 35.35334 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.68
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5