methyl 5-{imidazo[1,2-a]pyridine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 375935
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C17H17N5O3/c1-25-17(24)13-9-12-11-20(6-4-8-22(12)19-13)16(23)14-10-18-15-5-2-3-7-21(14)15/h2-3,5,7,9-10H,4,6,8,11H2,1H3
• InChIKey: AKIIMDDPMGEQKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{imidazo[1,2-a]pyridine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-{imidazo[1,2-a]pyridine-3-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.046473425
• LogD (pH = 7.4): 0.12649594
• Log P: 0.12763935
• Molar Refractivity: 102.6289 cm^3
• Polarizability: 33.66398 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.88
• LOG S: -2.42
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 3