8-fluoro-3-[1-(1H-pyrazol-1-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 583641
• Molecular Formular: C14H13FN4O
• Molecular Mass: 272.2776232
• Monoisotopic Mass: 272.10733928
• SMILES: n1(c(=O)c2c(nc1)c(F)ccc2)C(Cn1nccc1)C
• Canonical SMILES: Fc1cccc2c1ncn(c2=O)C(Cn1cccn1)C
• InChI: InChI=1S/C14H13FN4O/c1-10(8-18-7-3-6-17-18)19-9-16-13-11(14(19)20)4-2-5-12(13)15/h2-7,9-10H,8H2,1H3
• InChIKey: ODTOFCOKKAAXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3-[1-(1H-pyrazol-1-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-fluoro-3-[1-(pyrazol-1-yl)propan-2-yl]quinazolin-4-one
• Synonyms: 8-fluoro-3-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.2
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.18

JChem

• Molar Refractivity: 85.4237 cm^3
• Polarizability: 26.62134 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.737143
• LogD (pH = 7.4): 1.737274
• Log P: 1.7372757