1-(4-fluorophenyl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepane

• ChemBase ID: 551986
• Molecular Formular: C18H18FN5O
• Molecular Mass: 339.3668232
• Monoisotopic Mass: 339.14953844
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C18H18FN5O/c19-14-3-5-15(6-4-14)22-8-2-9-23(12-11-22)18(25)16-13-21-24-10-1-7-20-17(16)24/h1,3-7,10,13H,2,8-9,11-12H2
• InChIKey: UCUUVRZVUDVKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepane
• Synonyms: 3-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8681729
• LogD (pH = 7.4): 1.8915601
• Log P: 1.8918666
• Molar Refractivity: 104.2758 cm^3
• Polarizability: 34.140297 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.49
• LOG S: -2.57
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2