N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 322018
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CN(C(=O)N1CCn2c(C1)cc(n2)CNC(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C16H22N6O3/c1-10-14(11(2)25-19-10)15(23)17-8-12-7-13-9-21(16(24)20(3)4)5-6-22(13)18-12/h7H,5-6,8-9H2,1-4H3,(H,17,23)
• InChIKey: OQGUNVTVAOWXIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1574745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.992619
• LogD (pH = 7.4): -0.9925831
• Log P: -0.99258196
• 摩尔折射率: 103.4026 cm^3
• 极化性: 33.70626 Å^3
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.57
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 3