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

• ChemBase ID: 641328
• Molecular Formular: C17H17F2N5O
• Molecular Mass: 345.3465864
• Monoisotopic Mass: 345.14011663
• SMILES: c1(c2n(c3ccc(OC(F)F)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: FC(Oc1ccc(cc1)n1ccnc1c1nn2c(c1)CNCCC2)F
• InChI: InChI=1S/C17H17F2N5O/c18-17(19)25-14-4-2-12(3-5-14)23-9-7-21-16(23)15-10-13-11-20-6-1-8-24(13)22-15/h2-5,7,9-10,17,20H,1,6,8,11H2
• InChIKey: YWVBPHOCNUISPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[4-(difluoromethoxy)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[4-(difluoromethoxy)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): -0.32717624
• LogD (pH = 7.4): 1.2629297
• Log P: 2.7107627
• Molar Refractivity: 120.1334 cm^3
• Polarizability: 34.510677 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -2.25
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4