1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane

• ChemBase ID: 595673
• Molecular Formular: C17H18FN5
• Molecular Mass: 311.3567232
• Monoisotopic Mass: 311.15462382
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CCCNCC1
• Canonical SMILES: Fc1ccccc1c1nc2ccnn2c(c1)N1CCNCCC1
• InChI: InChI=1S/C17H18FN5/c18-14-5-2-1-4-13(14)15-12-17(22-10-3-7-19-9-11-22)23-16(21-15)6-8-20-23/h1-2,4-6,8,12,19H,3,7,9-11H2
• InChIKey: YNUCLPKPTCWAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane
• IUPAC Traditional name: 1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane
• Synonyms: 7-(1,4-diazepan-1-yl)-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6420545
• LogD (pH = 7.4): 0.33402365
• Log P: 2.5501165
• Molar Refractivity: 98.0569 cm^3
• Polarizability: 34.131557 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -2.59
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 2