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

• ChemBase ID: 528336
• Molecular Formular: C16H15F2N5O
• Molecular Mass: 331.3200064
• Monoisotopic Mass: 331.12446657
• SMILES: c1(c2n(c3cc(c(cc3F)O)F)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Fc1cc(O)c(cc1n1ccnc1c1nn2c(c1)CNCCC2)F
• InChI: InChI=1S/C16H15F2N5O/c17-11-8-15(24)12(18)7-14(11)22-5-3-20-16(22)13-6-10-9-19-2-1-4-23(10)21-13/h3,5-8,19,24H,1-2,4,9H2
• InChIKey: UPDRZOIZAUDJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.298942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0754226
• LogD (pH = 7.4): 0.5166095
• Log P: 1.123848
• Molar Refractivity: 116.075 cm^3
• Polarizability: 32.55393 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -1.49
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 2