5-benzyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 543145
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)CN(CC2)Cc1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C19H22N6O2/c1-14-18(22-27-21-14)13-23(2)19(26)17-10-16-12-24(8-9-25(16)20-17)11-15-6-4-3-5-7-15/h3-7,10H,8-9,11-13H2,1-2H3
• InChIKey: XCCNZVKIKHIGMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46165898
• LogD (pH = 7.4): 1.0111243
• Log P: 1.0254551
• 摩尔折射率: 113.5775 cm^3
• 极化性: 37.83285 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.09
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5