methyl 5-{[(3,5-dimethylphenyl)carbamoyl]carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 747012
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)Nc1cc(cc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)C(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H20N4O4/c1-11-6-12(2)8-13(7-11)19-16(23)17(24)21-4-5-22-14(10-21)9-15(20-22)18(25)26-3/h6-9H,4-5,10H2,1-3H3,(H,19,23)
• InChIKey: IIKSUDFBRYDJND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.267567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9279383
• LogD (pH = 7.4): 1.9278833
• Log P: 1.9279393
• 摩尔折射率: 107.4917 cm^3
• 极化性: 35.64214 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.75
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4