3-{5-[1-(cyclopentylcarbamoyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 851559
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(C(=O)NC1CCCC1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C17H26N4O3/c1-12(17(24)18-13-4-2-3-5-13)20-8-9-21-15(11-20)10-14(19-21)6-7-16(22)23/h10,12-13H,2-9,11H2,1H3,(H,18,24)(H,22,23)
• InChIKey: IDJZGOSMOHJQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(cyclopentylcarbamoyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[1-(cyclopentylcarbamoyl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[2-(cyclopentylamino)-1-methyl-2-oxoethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6947963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1236612
• LogD (pH = 7.4): -2.4278948
• Log P: -0.9180132
• 摩尔折射率: 100.608 cm^3
• 极化性: 34.664337 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.36
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6