4-{[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}benzoic acid

• ChemBase ID: 679358
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(C(=O)O)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccc(cc1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C19H22N4O4/c24-18(22-7-9-27-10-8-22)17-11-16-13-21(5-6-23(16)20-17)12-14-1-3-15(4-2-14)19(25)26/h1-4,11H,5-10,12-13H2,(H,25,26)
• InChIKey: VPDPWVAIALQHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[2-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}benzoic acid
• Synonyms: 4-{[2-(morpholin-4-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.9
• LOG S: -2.67
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 110.8557 cm^3
• Polarizability: 37.36463 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6713676
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.96724135
• LogD (pH = 7.4): -2.1650727
• Log P: -0.88081676