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

• ChemBase ID: 652292
• Molecular Formular: C19H19ClN4O2
• Molecular Mass: 370.83276
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(6-chloro-8-methylquinolin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(6-chloro-8-methylquinolin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-[5-(6-chloro-8-methyl-4-quinolinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0476575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6549793
• LogD (pH = 7.4): 1.1768655
• Log P: 1.625614
• Molar Refractivity: 111.1632 cm^3
• Polarizability: 38.855175 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.52
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4