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

• ChemBase ID: 538680
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: n1c(n(nc1COc1ccccc1)CC)CCn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: CCn1nc(nc1CCn1ccc(=O)[nH]c1=O)COc1ccccc1
• InChI: InChI=1S/C17H19N5O3/c1-2-22-15(8-10-21-11-9-16(23)19-17(21)24)18-14(20-22)12-25-13-6-4-3-5-7-13/h3-7,9,11H,2,8,10,12H2,1H3,(H,19,23,24)
• InChIKey: KNLLUQAXQMRTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7858664
• LogD (pH = 7.4): 1.7840337
• Log P: 1.7859
• Molar Refractivity: 102.9176 cm^3
• Polarizability: 34.51145 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.28
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 7