5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 391101
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(nn2c(c1)CN(C/C(=C/c1occc1)/C)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C17H22N4O3/c1-13(9-15-3-2-8-24-15)11-20-5-6-21-14(12-20)10-16(19-21)17(23)18-4-7-22/h2-3,8-10,22H,4-7,11-12H2,1H3,(H,18,23)/b13-9+
• InChIKey: BXQWOJFEQVXGIV-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.019924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23648673
• LogD (pH = 7.4): 0.49452218
• Log P: 0.4990402
• Molar Refractivity: 102.9121 cm^3
• Polarizability: 34.211327 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.76
• LOG S: -2.26
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6