5-(furan-2-yl)-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: 696579
• Molecular Formular: C17H17N7O2
• Molecular Mass: 351.36258
• Monoisotopic Mass: 351.14437282
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(on2)c2occc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H17N7O2/c1-3-14(25-8-1)17-20-15(22-26-17)11-23-7-5-19-16(23)13-9-12-10-18-4-2-6-24(12)21-13/h1,3,5,7-9,18H,2,4,6,10-11H2
• InChIKey: XVPZINSRWKZHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-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-(furan-2-yl)-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-(2-furyl)-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): -1.8872541
• LogD (pH = 7.4): -0.19401965
• Log P: 1.2568245
• Molar Refractivity: 125.7963 cm^3
• Polarizability: 35.962387 Å^3
• Polar Surface Area: 99.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.55
• LOG S: -1.59
• Polar Surface Area: 99.73 Å^2
• Rotatable Bonds: 4