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

• ChemBase编号: 403198
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c12n(nc(c1)CN(Cc1nc(on1)CC)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCc1onc(n1)CN(Cc1nn2c(c1)CN(CC2)C(=O)N(C)C)C
• InChI: InChI=1S/C16H25N7O2/c1-5-15-17-14(19-25-15)11-21(4)9-12-8-13-10-22(16(24)20(2)3)6-7-23(13)18-12/h8H,5-7,9-11H2,1-4H3
• InChIKey: RDZABQXKARPUCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4070245
• LogD (pH = 7.4): 0.42821586
• Log P: 0.42849284
• 摩尔折射率: 105.9814 cm^3
• 极化性: 35.2197 Å^3
• 极化表面积: 83.53 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: -0.12
• LOG S: -2.94
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 5