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

• ChemBase编号: 758911
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1cn(nc1)c1cc(F)ccc1)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C19H20FN5O2/c20-15-2-1-3-17(8-15)25-12-14(10-21-25)11-23-6-7-24-18(13-23)9-16(22-24)4-5-19(26)27/h1-3,8-10,12H,4-7,11,13H2,(H,26,27)
• InChIKey: KOBDWLYZQBAZBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7205696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62266874
• LogD (pH = 7.4): -1.0792699
• Log P: -0.6258896
• 摩尔折射率: 110.0881 cm^3
• 极化性: 37.607506 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -4.63
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6