methyl 5-[(8-methoxy-2H-chromen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 711442
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(nn2c(c1)CN(CC1=Cc3c(OC1)c(OC)ccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C19H21N3O4/c1-24-17-5-3-4-14-8-13(12-26-18(14)17)10-21-6-7-22-15(11-21)9-16(20-22)19(23)25-2/h3-5,8-9H,6-7,10-12H2,1-2H3
• InChIKey: IIKRPUXQYMGVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(8-methoxy-2H-chromen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(8-methoxy-2H-chromen-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(8-methoxy-2H-chromen-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.425073
• LogD (pH = 7.4): 1.7736444
• Log P: 1.7805196
• Molar Refractivity: 108.7189 cm^3
• Polarizability: 37.088337 Å^3
• Polar Surface Area: 65.82 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: 2.53
• LOG S: -2.94
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5