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

• ChemBase编号: 820184
• 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)CC(=O)Nc1ccc(cc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H20N4O4/c1-12-3-5-13(6-4-12)19-16(23)10-17(24)21-7-8-22-14(11-21)9-15(20-22)18(25)26-2/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,23)
• InChIKey: MZQJYUYAWSNFJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.143981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.347152
• LogD (pH = 7.4): 1.3471514
• Log P: 1.3471522
• 摩尔折射率: 106.9997 cm^3
• 极化性: 35.716576 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5