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

• ChemBase编号: 726899
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1nc3c(nc1C)cccc3)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-18(21-17-5-3-2-4-16(17)20-13)12-23-8-9-24-15(11-23)10-14(22-24)6-7-19(25)26/h2-5,10H,6-9,11-12H2,1H3,(H,25,26)
• InChIKey: YSPAWDCNFPHRMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6998754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.166807
• LogD (pH = 7.4): -1.895703
• Log P: -1.1496112
• 摩尔折射率: 106.9717 cm^3
• 极化性: 38.329594 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -4.15
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5