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

• ChemBase ID: 520385
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc(nn1Cc1ccc(cc1)CC)C1CCCC1)c1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1c1c[nH]c(=O)[nH]c1=O)C1CCCC1
• InChI: InChI=1S/C20H23N5O2/c1-2-13-7-9-14(10-8-13)12-25-18(16-11-21-20(27)23-19(16)26)22-17(24-25)15-5-3-4-6-15/h7-11,15H,2-6,12H2,1H3,(H2,21,23,26,27)
• InChIKey: FGGSRDYDPNYPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.528093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0085955
• LogD (pH = 7.4): 4.0054426
• Log P: 4.0086365
• Molar Refractivity: 113.4565 cm^3
• Polarizability: 38.51271 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.35
• LOG S: -4.72
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 5