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

• ChemBase编号: 684845
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)CC(=O)Nc1c(cc(cc1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C19H22N4O4/c1-12-4-5-15(13(2)8-12)20-17(24)10-18(25)22-6-7-23-14(11-22)9-16(21-23)19(26)27-3/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,24)
• InChIKey: HRUGDFHGELONLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.8605734
• LogD (pH = 7.4): 1.8605728
• Log P: 1.8605735
• 摩尔折射率: 112.0409 cm^3
• 极化性: 37.47448 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
• Acid pKa: 13.157742
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.19
• LOG S: -2.91
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1