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

• ChemBase编号: 404882
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(Cc1nc(on1)c1ccccc1)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N(Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H20N6O2/c1-22-8-9-24-14(11-22)10-15(20-24)18(25)23(2)12-16-19-17(26-21-16)13-6-4-3-5-7-13/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: ONHXREWZOUGEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N,5-dimethyl-N-[(5-phenyl-1,2,4-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): 1.1661941
• LogD (pH = 7.4): 1.6427699
• Log P: 1.6539718
• 摩尔折射率: 119.7534 cm^3
• 极化性: 36.740723 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.37
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4