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

• ChemBase ID: 580282
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(on2)C2CCC2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H21N7O/c1-3-12(4-1)17-20-15(22-25-17)11-23-8-6-19-16(23)14-9-13-10-18-5-2-7-24(13)21-14/h6,8-9,12,18H,1-5,7,10-11H2
• InChIKey: OISBPKCUZBZCFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-cyclobutyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,2,4-oxadiazole
• Synonyms: 2-{1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-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): -1.6507537
• LogD (pH = 7.4): 0.042481046
• Log P: 1.4933252
• Molar Refractivity: 114.7447 cm^3
• Polarizability: 35.350792 Å^3
• Polar Surface Area: 86.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.6
• LOG S: -1.46
• Polar Surface Area: 86.59 Å^2
• Rotatable Bonds: 4