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

• ChemBase编号: 707268
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H22N6O2/c26-18(7-6-15-11-16-12-20-8-9-25(16)23-15)21-13-19-22-17(24-27-19)10-14-4-2-1-3-5-14/h1-5,11,20H,6-10,12-13H2,(H,21,26)
• InChIKey: SBMGPPPVRMWXSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.605815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1080517
• LogD (pH = 7.4): 0.5738459
• Log P: 1.0124725
• 摩尔折射率: 112.2236 cm^3
• 极化性: 38.02853 Å^3
• 极化表面积: 97.87 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: 6
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.87
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7