1-{2-[3-cyclopentyl-1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 686949
• Molecular Formular: C19H20FN5O2
• Molecular Mass: 369.3928032
• Monoisotopic Mass: 369.16010313
• SMILES: n1n(c(nc1C1CCCC1)CCn1c(=O)[nH]c(=O)cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1CCn1ccc(=O)[nH]c1=O)C1CCCC1
• InChI: InChI=1S/C19H20FN5O2/c20-14-5-7-15(8-6-14)25-16(21-18(23-25)13-3-1-2-4-13)9-11-24-12-10-17(26)22-19(24)27/h5-8,10,12-13H,1-4,9,11H2,(H,22,26,27)
• InChIKey: HDUUSSLYBFDIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-cyclopentyl-1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{2-[5-cyclopentyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[3-cyclopentyl-1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3021526
• LogD (pH = 7.4): 3.300332
• Log P: 3.3021986
• Molar Refractivity: 98.4828 cm^3
• Polarizability: 37.121338 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.83
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 5