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

• ChemBase编号: 795325
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCN(C2)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(N1CCn2c(C1)cc(n2)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C18H28N4O3/c1-13(18(24)25-2)21-9-10-22-16(12-21)11-15(20-22)7-8-17(23)19-14-5-3-4-6-14/h11,13-14H,3-10,12H2,1-2H3,(H,19,23)
• InChIKey: IEICKMDHGKUTQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.45145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9620596
• LogD (pH = 7.4): 1.0106329
• Log P: 1.0112886
• 摩尔折射率: 105.3771 cm^3
• 极化性: 36.745247 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.42
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7