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

• ChemBase编号: 397958
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12n(c(cc(n1)C(=O)NC(c1nc(no1)CC(C)C)C)C(C)C)ncn2
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1nc2ncnn2c(c1)C(C)C)C)C
• InChI: InChI=1S/C17H23N7O2/c1-9(2)6-14-22-16(26-23-14)11(5)20-15(25)12-7-13(10(3)4)24-17(21-12)18-8-19-24/h7-11H,6H2,1-5H3,(H,20,25)
• InChIKey: NPSLJWRANRUAFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.563069
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8640893
• LogD (pH = 7.4): 2.8640897
• Log P: 2.86409
• 摩尔折射率: 108.8038 cm^3
• 极化性: 35.56463 Å^3
• 极化表面积: 111.1 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: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.8
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 6