3-[5-(2,8-dimethylquinoline-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 783512
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)c(nc2c(c1)cccc2C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C21H22N4O3/c1-13-4-3-5-15-10-18(14(2)22-20(13)15)21(28)24-8-9-25-17(12-24)11-16(23-25)6-7-19(26)27/h3-5,10-11H,6-9,12H2,1-2H3,(H,26,27)
• InChIKey: HWJVSOPLCMJCGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,8-dimethylquinoline-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(2,8-dimethylquinoline-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-{5-[(2,8-dimethyl-3-quinolinyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5659006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21669051
• LogD (pH = 7.4): -1.3318771
• Log P: 1.2503291
• 摩尔折射率: 115.3931 cm^3
• 极化性: 40.53474 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.87
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4