3-chloro-5-{3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl}-1,2-dihydropyridin-2-one

• ChemBase ID: 602411
• Molecular Formular: C16H14Cl2N4O2
• Molecular Mass: 365.21396
• Monoisotopic Mass: 364.04938107
• SMILES: c1(c2cc(c(=O)[nH]c2)Cl)nc(nn1CCO)Cc1cc(Cl)ccc1
• Canonical SMILES: OCCn1nc(nc1c1c[nH]c(=O)c(c1)Cl)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H14Cl2N4O2/c17-12-3-1-2-10(6-12)7-14-20-15(22(21-14)4-5-23)11-8-13(18)16(24)19-9-11/h1-3,6,8-9,23H,4-5,7H2,(H,19,24)
• InChIKey: GCWPQMBLZRAPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-{3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-{5-[(3-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl}-1H-pyridin-2-one
• Synonyms: 3-chloro-5-[3-(3-chlorobenzyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.796904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8383281
• LogD (pH = 7.4): 2.8367617
• Log P: 2.8383496
• Molar Refractivity: 105.2117 cm^3
• Polarizability: 34.90931 Å^3
• Polar Surface Area: 80.04 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: 1.1
• LOG S: -2.8
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 5