2-(2-hydroxyphenyl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase ID: 370321
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1c(O)cccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)Cc1ccccc1O
• InChI: InChI=1S/C19H22N4O3/c24-17-6-2-1-5-14(17)11-18(25)22-9-10-23-15(13-22)12-16(20-23)19(26)21-7-3-4-8-21/h1-2,5-6,12,24H,3-4,7-11,13H2
• InChIKey: IIIOEZWXCQQJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyphenyl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-hydroxyphenyl)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• Synonyms: 2-{2-oxo-2-[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9382163
• LogD (pH = 7.4): 0.9327129
• Log P: 0.93828785
• Molar Refractivity: 108.4274 cm^3
• Polarizability: 36.530807 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.24
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3