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

• ChemBase ID: 463759
• Molecular Formular: C16H16ClN5O4
• Molecular Mass: 377.78234
• Monoisotopic Mass: 377.0890817
• SMILES: n1c(n(nc1COc1c(Cl)cccc1)CCO)Cc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: OCCn1nc(nc1Cc1c[nH]c(=O)[nH]c1=O)COc1ccccc1Cl
• InChI: InChI=1S/C16H16ClN5O4/c17-11-3-1-2-4-12(11)26-9-13-19-14(22(21-13)5-6-23)7-10-8-18-16(25)20-15(10)24/h1-4,8,23H,5-7,9H2,(H2,18,20,24,25)
• InChIKey: FTNAAGKTGOWHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.687029
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.8527315
• LogD (pH = 7.4): 0.8505499
• Log P: 0.85276747
• Molar Refractivity: 104.2089 cm^3
• Polarizability: 35.300186 Å^3
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.82
• LOG S: -2.65
• Polar Surface Area: 125.89 Å^2
• Rotatable Bonds: 7