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

• ChemBase ID: 410836
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(c(nc(o1)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1oc(nc1C)C)C1CCC1
• InChI: InChI=1S/C19H25N5O3/c1-12-17(27-13(2)21-12)18(25)20-10-15-9-16-11-23(7-4-8-24(16)22-15)19(26)14-5-3-6-14/h9,14H,3-8,10-11H2,1-2H3,(H,20,25)
• InChIKey: RHGHUVNSZUONGN-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)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,4-dimethyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: -0.40121344
• Molar Refractivity: 110.234 cm^3
• Polarizability: 37.322395 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.782989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.401243
• LogD (pH = 7.4): -0.40121397

供应商提供(Chembridge)

• Log P: -0.64
• LOG S: -2.67
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1