5-fluoro-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}quinazoline

• ChemBase ID: 783161
• Molecular Formular: C18H20FN5
• Molecular Mass: 325.3833032
• Monoisotopic Mass: 325.17027389
• SMILES: c1(c2c(F)cccc2ncn1)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Fc1cccc2c1c(ncn2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H20FN5/c19-15-3-1-4-16-17(15)18(21-13-20-16)23-10-5-14(6-11-23)7-12-24-9-2-8-22-24/h1-4,8-9,13-14H,5-7,10-12H2
• InChIKey: MUTWVMNVVABZTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}quinazoline
• IUPAC Traditional name: 5-fluoro-4-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}quinazoline
• Synonyms: 5-fluoro-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2957141
• LogD (pH = 7.4): 3.3347032
• Log P: 3.3352242
• Molar Refractivity: 103.6794 cm^3
• Polarizability: 35.319954 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.4
• LOG S: -5.46
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4