N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 555720
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c12n(nc(c1)CNC(=O)c1noc(c1)CC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H25N5O3/c1-2-16-10-17(22-27-16)18(25)20-11-14-9-15-12-23(7-4-8-24(15)21-14)19(26)13-5-3-6-13/h9-10,13H,2-8,11-12H2,1H3,(H,20,25)
• InChIKey: DNHOZPIPLUZHFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-ethylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.23488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95490986
• LogD (pH = 7.4): 0.95493263
• Log P: 0.9549386
• Molar Refractivity: 111.3586 cm^3
• Polarizability: 37.398586 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -3.35
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5