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

• ChemBase编号: 652292
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(c1c3c(c(cc(c3)Cl)C)ncc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)c1ccnc2c1cc(Cl)cc2C
• InChI: InChI=1S/C19H19ClN4O2/c1-12-8-13(20)9-16-17(4-5-21-19(12)16)23-6-7-24-15(11-23)10-14(22-24)2-3-18(25)26/h4-5,8-10H,2-3,6-7,11H2,1H3,(H,25,26)
• InChIKey: YTSQEMLCMRNAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(6-chloro-8-methylquinolin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(6-chloro-8-methylquinolin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-[5-(6-chloro-8-methyl-4-quinolinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0476575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6549793
• LogD (pH = 7.4): 1.1768655
• Log P: 1.625614
• 摩尔折射率: 111.1632 cm^3
• 极化性: 38.855175 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.36
• LOG S: -3.52
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4