N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 537010
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCCOc1nonc1C
• InChI: InChI=1S/C14H20N6O3/c1-10-14(19-23-18-10)22-7-5-16-13(21)3-2-11-8-12-9-15-4-6-20(12)17-11/h8,15H,2-7,9H2,1H3,(H,16,21)
• InChIKey: HWJSWKUWUQPYAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.698855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0727134
• LogD (pH = 7.4): -1.3988934
• Log P: -0.96038014
• 摩尔折射率: 94.1494 cm^3
• 极化性: 31.062017 Å^3
• 极化表面积: 107.1 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: 7
• 质子供体: 2
• Log P: -1.45
• LOG S: -1.61
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7