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

• ChemBase编号: 673314
• 分子式: C19H21FN4O4
• 平均质量: 388.3928432
• 单一同位素质量: 388.15468339
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CCNC(=O)c1c(F)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H21FN4O4/c20-16-4-2-1-3-15(16)19(28)21-8-7-17(25)23-9-10-24-14(12-23)11-13(22-24)5-6-18(26)27/h1-4,11H,5-10,12H2,(H,21,28)(H,26,27)
• InChIKey: VBQSYMJUGSWUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3-[(2-fluorophenyl)formamido]propanoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{3-[(2-fluorophenyl)formamido]propanoyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• 别名: 3-{5-[N-(2-fluorobenzoyl)-beta-alanyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8453515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.260007
• LogD (pH = 7.4): -2.8403707
• Log P: 0.40271196
• 摩尔折射率: 109.5584 cm^3
• 极化性: 36.943447 Å^3
• 极化表面积: 104.53 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: 2
• Log P: -0.53
• LOG S: -2.89
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7