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

• ChemBase ID: 400976
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc3c(nc1)cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H17N5O3/c1-26-18(25)15-9-12-11-22(7-4-8-23(12)21-15)17(24)16-10-19-13-5-2-3-6-14(13)20-16/h2-3,5-6,9-10H,4,7-8,11H2,1H3
• InChIKey: HTEXHCDACRDCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1330149
• LogD (pH = 7.4): 1.1330174
• Log P: 1.1330175
• Molar Refractivity: 103.8934 cm^3
• Polarizability: 36.38405 Å^3
• Polar Surface Area: 90.21 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: 1.01
• LOG S: -2.62
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 3