methyl 5-[1-(phenylamino)cyclopentanecarbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 709058
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)C1(Nc3ccccc3)CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)C1(CCCC1)Nc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-27-18(25)17-13-16-14-23(11-12-24(16)22-17)19(26)20(9-5-6-10-20)21-15-7-3-2-4-8-15/h2-4,7-8,13,21H,5-6,9-12,14H2,1H3
• InChIKey: UIONBSGNEXIZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[1-(phenylamino)cyclopentanecarbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[1-(phenylamino)cyclopentanecarbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(1-anilinocyclopentyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.54021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.237019
• LogD (pH = 7.4): 2.2373977
• Log P: 2.2374024
• 摩尔折射率: 113.4828 cm^3
• 极化性: 38.64852 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.05
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5