5-[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 491682
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(c2nc(nn2CCCC)CCc2ccccc2)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: CCCCn1nc(nc1c1cn(C)c(=O)[nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-3-4-12-24-17(15-13-23(2)19(26)21-18(15)25)20-16(22-24)11-10-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3,(H,21,25,26)
• InChIKey: LZWCOTWIDWBRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.53032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5322082
• LogD (pH = 7.4): 3.529072
• Log P: 3.5322495
• Molar Refractivity: 110.6937 cm^3
• Polarizability: 37.401142 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.77
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 7