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

• ChemBase编号: 552279
• 分子式: C15H19N7O3
• 平均质量: 345.35646
• 单一同位素质量: 345.1549375
• SMILES: c12n(c(cc(n1)C(=O)NCCc1nc(no1)COC)C(C)C)ncn2
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C15H19N7O3/c1-9(2)11-6-10(19-15-17-8-18-22(11)15)14(23)16-5-4-13-20-12(7-24-3)21-25-13/h6,8-9H,4-5,7H2,1-3H3,(H,16,23)
• InChIKey: PHCGJCHGRMQQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-{2-[3-(methoxymethyl)-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): 0.92366415
• LogD (pH = 7.4): 0.9236646
• Log P: 0.92366475
• 摩尔折射率: 101.6862 cm^3
• 极化性: 32.72951 Å^3
• 极化表面积: 120.33 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: 8
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.52
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 7