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

• ChemBase ID: 385315
• Molecular Formular: C15H18F3N5O2
• Molecular Mass: 357.3309296
• Monoisotopic Mass: 357.1412595
• SMILES: n1c(n(nc1C1CCCC1)CC(F)(F)F)Cn1c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)Cc1nc(nn1CC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C15H18F3N5O2/c1-9-6-22(14(25)20-13(9)24)7-11-19-12(10-4-2-3-5-10)21-23(11)8-15(16,17)18/h6,10H,2-5,7-8H2,1H3,(H,20,24,25)
• InChIKey: NIFMXPWZYVVRED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.25379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.608482
• LogD (pH = 7.4): 2.6027815
• Log P: 2.6087708
• Molar Refractivity: 93.9159 cm^3
• Polarizability: 30.290672 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: 1.93
• LOG S: -3.45
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 5