1-{2-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 470437
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: [nH]1c(=O)n(ccc1=O)CCc1n(ncn1)CCc1ccccc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCc1ncnn1CCc1ccccc1
• InChI: InChI=1S/C16H17N5O2/c22-15-8-10-20(16(23)19-15)9-7-14-17-12-18-21(14)11-6-13-4-2-1-3-5-13/h1-5,8,10,12H,6-7,9,11H2,(H,19,22,23)
• InChIKey: QGUGQCYZNRIZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1573938
• LogD (pH = 7.4): 1.1556499
• Log P: 1.1575121
• Molar Refractivity: 96.9501 cm^3
• Polarizability: 31.897839 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -1.88
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 6