5-({2-[2-(2-carboxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]acetamido}methyl)furan-2-carboxylic acid

• ChemBase编号: 532605
• 分子式: C17H20N4O6
• 平均质量: 376.3639
• 单一同位素质量: 376.13828438
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC(=O)NCc1oc(C(=O)O)cc1)CC2
• Canonical SMILES: O=C(CN1CCn2c(C1)cc(n2)CCC(=O)O)NCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C17H20N4O6/c22-15(18-8-13-2-3-14(27-13)17(25)26)10-20-5-6-21-12(9-20)7-11(19-21)1-4-16(23)24/h2-3,7H,1,4-6,8-10H2,(H,18,22)(H,23,24)(H,25,26)
• InChIKey: GDYFXAOUIYRLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[2-(2-carboxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]acetamido}methyl)furan-2-carboxylic acid
• IUPAC传统名: 5-({2-[2-(2-carboxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]acetamido}methyl)furan-2-carboxylic acid
• 别名: 5-[({[2-(2-carboxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]acetyl}amino)methyl]-2-furoic acid

理论计算性质

JChem

• Acid pKa: 2.9683545
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.767513
• LogD (pH = 7.4): -7.401863
• Log P: -2.6810842
• 摩尔折射率: 103.8381 cm^3
• 极化性: 35.14816 Å^3
• 极化表面积: 137.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: -1.05
• LOG S: -2.36
• 极化表面积: 137.9 Å^2
• 可自由旋转的化学键: 8