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

• ChemBase ID: 718237
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c12n(nc(c1)CNC(=O)c1onc(c1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1onc(c1)C)C1CCC1
• InChI: InChI=1S/C18H23N5O3/c1-12-8-16(26-21-12)17(24)19-10-14-9-15-11-22(6-3-7-23(15)20-14)18(25)13-4-2-5-13/h8-9,13H,2-7,10-11H2,1H3,(H,19,24)
• InChIKey: JPBYSPQGNZGTCM-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-methyl-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methyl-1,2-oxazole-5-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-methylisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.315551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.101654544
• LogD (pH = 7.4): -0.10167126
• Log P: -0.10162415
• Molar Refractivity: 106.5259 cm^3
• Polarizability: 35.567093 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: -0.57
• LOG S: -2.63
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4