methyl 5-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 494569
• 分子式: C14H17N5O4
• 平均质量: 319.31588
• 单一同位素质量: 319.12805405
• SMILES: c1(nn2c(c1)CN(C(=O)Nc1c(onc1C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C14H17N5O4/c1-8-12(9(2)23-17-8)15-14(21)18-4-5-19-10(7-18)6-11(16-19)13(20)22-3/h6H,4-5,7H2,1-3H3,(H,15,21)
• InChIKey: OPLAFMZRSPIZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[(3,5-dimethylisoxazol-4-yl)amino]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.691886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.110359535
• LogD (pH = 7.4): 0.11016548
• Log P: 0.11037632
• 摩尔折射率: 93.6521 cm^3
• 极化性: 29.825176 Å^3
• 极化表面积: 102.49 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: 6
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.28
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 3