methyl 5-(4-oxo-4H-chromene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 507913
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(=O)c3c(o1)cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C19H17N3O5/c1-26-19(25)14-9-12-11-21(7-4-8-22(12)20-14)18(24)17-10-15(23)13-5-2-3-6-16(13)27-17/h2-3,5-6,9-10H,4,7-8,11H2,1H3
• InChIKey: SWFGJYQXBWQMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.089442
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0876126
• LogD (pH = 7.4): 1.0876129
• Log P: 1.087613
• Molar Refractivity: 108.1522 cm^3
• Polarizability: 36.207806 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.84
• LOG S: -2.6
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 3