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

• ChemBase ID: 597662
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1c(C)noc1C)C1CCC1
• InChI: InChI=1S/C19H25N5O3/c1-12-17(13(2)27-22-12)18(25)20-10-15-9-16-11-23(7-4-8-24(16)21-15)19(26)14-5-3-6-14/h9,14H,3-8,10-11H2,1-2H3,(H,20,25)
• InChIKey: HANZEQBHKDDOSC-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)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,5-dimethylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.157582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17789802
• LogD (pH = 7.4): 0.1779349
• Log P: 0.17793605
• Molar Refractivity: 111.7981 cm^3
• Polarizability: 37.319267 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -3.48
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4