3-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-4H-chromen-4-one

• ChemBase ID: 323264
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nn2c(c1)CN(Cc1c(=O)c3c(oc1)cccc3)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1coc2c(c1=O)cccc2)N1CCCC1
• InChI: InChI=1S/C21H22N4O3/c26-20-15(14-28-19-6-2-1-5-17(19)20)12-23-9-10-25-16(13-23)11-18(22-25)21(27)24-7-3-4-8-24/h1-2,5-6,11,14H,3-4,7-10,12-13H2
• InChIKey: MXVZUCBVINYFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-4H-chromen-4-one
• IUPAC Traditional name: 3-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}chromen-4-one
• Synonyms: 3-{[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.456043
• LogD (pH = 7.4): 1.4830999
• Log P: 1.483456
• Molar Refractivity: 116.612 cm^3
• Polarizability: 39.589855 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.87
• LOG S: -2.7
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 3