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

• ChemBase ID: 444791
• Molecular Formular: C16H14F3N5O2
• Molecular Mass: 365.3098696
• Monoisotopic Mass: 365.10995937
• SMILES: c1(n(nc(n1)C)c1ccc(C(F)(F)F)cc1)Cn1c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: Cc1nn(c(n1)Cn1cc(C)c(=O)[nH]c1=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N5O2/c1-9-7-23(15(26)21-14(9)25)8-13-20-10(2)22-24(13)12-5-3-11(4-6-12)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,25,26)
• InChIKey: GJDVWEXOAWQIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.003769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6356208
• LogD (pH = 7.4): 2.634712
• Log P: 2.6357846
• Molar Refractivity: 87.2966 cm^3
• Polarizability: 31.991724 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.48
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 4