6-[1-(3-chloro-2-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 790437
• Molecular Formular: C16H15ClFN5O2
• Molecular Mass: 363.7740032
• Monoisotopic Mass: 363.08983065
• SMILES: n1(c(c2cc(=O)[nH]c(=O)[nH]2)nc(n1)CC(C)C)c1c(c(Cl)ccc1)F
• Canonical SMILES: CC(Cc1nc(n(n1)c1cccc(c1F)Cl)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C16H15ClFN5O2/c1-8(2)6-12-20-15(10-7-13(24)21-16(25)19-10)23(22-12)11-5-3-4-9(17)14(11)18/h3-5,7-8H,6H2,1-2H3,(H2,19,21,24,25)
• InChIKey: SGJUJBOGZVNYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(3-chloro-2-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[2-(3-chloro-2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-[1-(3-chloro-2-fluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.13429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7378597
• LogD (pH = 7.4): 2.730095
• Log P: 2.7379603
• Molar Refractivity: 92.0875 cm^3
• Polarizability: 34.37921 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.63
• LOG S: -4.95
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 4