7-(propan-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 580821
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c12n(c(cc(n1)C(=O)NCCc1nc(no1)c1cnccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N8O2/c1-11(2)14-8-13(23-18-21-10-22-26(14)18)17(27)20-7-5-15-24-16(25-28-15)12-4-3-6-19-9-12/h3-4,6,8-11H,5,7H2,1-2H3,(H,20,27)
• InChIKey: VWBSFDBCZAVIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.921501
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7570205
• LogD (pH = 7.4): 1.7627335
• Log P: 1.762807
• 摩尔折射率: 123.8626 cm^3
• 极化性: 37.642284 Å^3
• 极化表面积: 123.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.82
• 极化表面积: 123.99 Å^2
• 可自由旋转的化学键: 6