1-ethyl-3-[1-(2-hydroxyethyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 773969
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(c2nc(nn2CCO)Cc2sccc2)c(=O)n(c(cc1C)C)CC
• Canonical SMILES: OCCn1nc(nc1c1c(C)cc(n(c1=O)CC)C)Cc1cccs1
• InChI: InChI=1S/C18H22N4O2S/c1-4-21-13(3)10-12(2)16(18(21)24)17-19-15(20-22(17)7-8-23)11-14-6-5-9-25-14/h5-6,9-10,23H,4,7-8,11H2,1-3H3
• InChIKey: PZNYJGMPWYOMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[1-(2-hydroxyethyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-3-[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4,6-dimethylpyridin-2-one
• Synonyms: 1-ethyl-3-[1-(2-hydroxyethyl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]-4,6-dimethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.382543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5977714
• LogD (pH = 7.4): 2.597772
• Log P: 2.597772
• Molar Refractivity: 112.327 cm^3
• Polarizability: 37.152725 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.56
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 6