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

• ChemBase ID: 328341
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-2-9-25-10-6-11-26-18(15-25)12-17(24-26)13-22-21(27)19-14-23-28-20(19)16-7-4-3-5-8-16/h3-5,7-8,12,14H,2,6,9-11,13,15H2,1H3,(H,22,27)
• InChIKey: GLINSFWEMNQEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 5-phenyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2-oxazole-4-carboxamide
• Synonyms: 5-phenyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]isoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.665136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.089811
• LogD (pH = 7.4): 0.64775604
• Log P: 1.8423022
• Molar Refractivity: 120.0718 cm^3
• Polarizability: 41.952473 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -3.34
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6