5-{3-[(4-fluorophenyl)formamido]propanoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 397154
• 分子式: C17H17FN4O4
• 平均质量: 360.3396832
• 单一同位素质量: 360.12338326
• SMILES: c1(nn2c(c1)CN(C(=O)CCNC(=O)c1ccc(cc1)F)CC2)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C17H17FN4O4/c18-12-3-1-11(2-4-12)16(24)19-6-5-15(23)21-7-8-22-13(10-21)9-14(20-22)17(25)26/h1-4,9H,5-8,10H2,(H,19,24)(H,25,26)
• InChIKey: YSTPZDPZSVRMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-fluorophenyl)formamido]propanoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{3-[(4-fluorophenyl)formamido]propanoyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-{3-[(4-fluorobenzoyl)amino]propanoyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1651103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8208176
• LogD (pH = 7.4): -2.9615963
• Log P: 0.48991227
• 摩尔折射率: 100.9578 cm^3
• 极化性: 33.288864 Å^3
• 极化表面积: 104.53 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: 0.96
• LOG S: -2.65
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5