2-methyl-6-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 466690
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C16H19N7O3/c1-8(2)12-19-13(26-21-12)11-5-4-6-22(11)14(24)10-7-17-16-18-9(3)20-23(16)15(10)25/h7-8,11H,4-6H2,1-3H3,(H,17,18,20)
• InChIKey: YIUDUPAVZLYAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.965711
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1653852
• LogD (pH = 7.4): 2.1642725
• Log P: 2.1654108
• 摩尔折射率: 94.2031 cm^3
• 极化性: 33.772236 Å^3
• 极化表面积: 119.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.54
• 极化表面积: 122.28 Å^2
• 可自由旋转的化学键: 3