3-[5-(5-fluoro-1H-indole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 550426
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H17FN4O3/c19-12-1-3-15-11(7-12)8-16(20-15)18(26)22-5-6-23-14(10-22)9-13(21-23)2-4-17(24)25/h1,3,7-9,20H,2,4-6,10H2,(H,24,25)
• InChIKey: IUMGTOMYJKZGCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8808951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33835813
• LogD (pH = 7.4): -1.9356529
• Log P: 1.2897456
• 摩尔折射率: 103.0195 cm^3
• 极化性: 35.31246 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.5
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4