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

• ChemBase编号: 828451
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)NCc1occc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)NCc1ccco1
• InChI: InChI=1S/C15H18N4O4/c20-14(21)4-3-11-8-12-10-18(5-6-19(12)17-11)15(22)16-9-13-2-1-7-23-13/h1-2,7-8H,3-6,9-10H2,(H,16,22)(H,20,21)
• InChIKey: STCVAAKZJVQFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(furan-2-ylmethyl)carbamoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(furan-2-ylmethyl)carbamoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-(5-{[(2-furylmethyl)amino]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8566053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.70278
• LogD (pH = 7.4): -3.288596
• Log P: -0.051043633
• 摩尔折射率: 91.7455 cm^3
• 极化性: 30.575054 Å^3
• 极化表面积: 100.6 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: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.46
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 5