5-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]-1,3-oxazole

• ChemBase ID: 556283
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(c2n(c3cc(c4ocnc4)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1c1cccc(c1)c1ocnc1
• InChI: InChI=1S/C19H18N6O/c1-3-14(18-12-21-13-26-18)9-15(4-1)24-8-6-22-19(24)17-10-16-11-20-5-2-7-25(16)23-17/h1,3-4,6,8-10,12-13,20H,2,5,7,11H2
• InChIKey: UKFZEZAUIXKURF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]-1,3-oxazole
• IUPAC Traditional name: 5-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]-1,3-oxazole
• Synonyms: 2-{1-[3-(1,3-oxazol-5-yl)phenyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5871363
• LogD (pH = 7.4): 0.0029608614
• Log P: 1.4507935
• Molar Refractivity: 129.3844 cm^3
• Polarizability: 39.534946 Å^3
• Polar Surface Area: 73.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -1.88
• Polar Surface Area: 73.7 Å^2
• Rotatable Bonds: 3