methyl 5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 839348
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CCC2)cc(no1)CC(C)C
• Canonical SMILES: COC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C17H22N4O4/c1-11(2)7-12-8-15(25-19-12)16(22)20-5-4-6-21-13(10-20)9-14(18-21)17(23)24-3/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: QCKBDPPPNHUMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(3-isobutylisoxazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.269374
• LogD (pH = 7.4): 1.269375
• Log P: 1.269375
• Molar Refractivity: 102.5605 cm^3
• Polarizability: 34.01948 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.69
• LOG S: -3.17
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 5