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

• ChemBase编号: 698612
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1nc(on1)C1CCC1)CC)C(C)C)ncn2
• Canonical SMILES: CCN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H23N7O2/c1-4-24(9-15-22-16(27-23-15)12-6-5-7-12)17(26)13-8-14(11(2)3)25-18(21-13)19-10-20-25/h8,10-12H,4-7,9H2,1-3H3
• InChIKey: DLGMOGIJGNRJGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.683261
• LogD (pH = 7.4): 2.6832614
• Log P: 2.6832614
• 摩尔折射率: 112.1789 cm^3
• 极化性: 36.681107 Å^3
• 极化表面积: 102.31 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: 0
• Log P: 0.44
• LOG S: -2.27
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 6