methyl 5-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 684724
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: COC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C19H22N4O4/c1-27-19(26)16-10-13-11-22(7-4-8-23(13)21-16)18(25)14-9-12-5-2-3-6-15(12)20-17(14)24/h9-10H,2-8,11H2,1H3,(H,20,24)
• InChIKey: PSCVLBHRUOELDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34340808
• LogD (pH = 7.4): 0.34330487
• Log P: 0.34341004
• Molar Refractivity: 111.1023 cm^3
• Polarizability: 37.16823 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -2.6
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 3