methyl 5-[(8-hydroxyquinolin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 366782
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(nn2c(c1)CN(Cc1nc3c(O)cccc3cc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C19H20N4O3/c1-26-19(25)16-10-15-12-22(8-3-9-23(15)21-16)11-14-7-6-13-4-2-5-17(24)18(13)20-14/h2,4-7,10,24H,3,8-9,11-12H2,1H3
• InChIKey: JZBYWWGTRRXVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(8-hydroxyquinolin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(8-hydroxyquinolin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(8-hydroxyquinolin-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.316655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.66522443
• LogD (pH = 7.4): 1.8943249
• Log P: 2.0003002
• Molar Refractivity: 107.9239 cm^3
• Polarizability: 38.304207 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.35
• LOG S: -2.19
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4