methyl 5-{[5-(oxan-2-yl)furan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 359196
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(nn2c(c1)CN(Cc1oc(cc1)C1OCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C18H23N3O4/c1-23-18(22)15-10-13-11-20(7-8-21(13)19-15)12-14-5-6-17(25-14)16-4-2-3-9-24-16/h5-6,10,16H,2-4,7-9,11-12H2,1H3
• InChIKey: ITTWLOJQBYUTMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[5-(oxan-2-yl)furan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[5-(oxan-2-yl)furan-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5422469
• LogD (pH = 7.4): 1.7671629
• Log P: 1.770937
• Molar Refractivity: 103.3262 cm^3
• Polarizability: 35.321396 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.93
• LOG S: -2.35
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5