5-[3-(4-fluorophenoxymethyl)-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 467935
• Molecular Formular: C17H18FN5O4
• Molecular Mass: 375.3543232
• Monoisotopic Mass: 375.1342823
• SMILES: c1(c2c(=O)[nH]c(=O)[nH]c2)n(nc(n1)COc1ccc(F)cc1)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1c1c[nH]c(=O)[nH]c1=O)COc1ccc(cc1)F)O
• InChI: InChI=1S/C17H18FN5O4/c1-2-11(24)8-23-15(13-7-19-17(26)21-16(13)25)20-14(22-23)9-27-12-5-3-10(18)4-6-12/h3-7,11,24H,2,8-9H2,1H3,(H2,19,21,25,26)
• InChIKey: RYWHPLDYCSYHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-fluorophenoxymethyl)-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[5-(4-fluorophenoxymethyl)-2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[3-[(4-fluorophenoxy)methyl]-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.528116
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.653902
• LogD (pH = 7.4): 1.6507488
• Log P: 1.6539425
• Molar Refractivity: 104.0141 cm^3
• Polarizability: 35.00428 Å^3
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.03
• LOG S: -2.82
• Polar Surface Area: 125.89 Å^2
• Rotatable Bonds: 7