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

• ChemBase ID: 419608
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1nc(on1)c1ccccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-2-5-15(6-3-1)20-23-18(25-28-20)7-11-26-12-9-22-19(26)17-13-16-14-21-8-4-10-27(16)24-17/h1-3,5-6,9,12-13,21H,4,7-8,10-11,14H2
• InChIKey: VCBLUGUYAQBSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.76303965
• LogD (pH = 7.4): 0.9409134
• Log P: 2.3920088
• Molar Refractivity: 138.1048 cm^3
• Polarizability: 40.811867 Å^3
• Polar Surface Area: 86.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.83
• LOG S: -1.64
• Polar Surface Area: 86.59 Å^2
• Rotatable Bonds: 5