5-[1-(2-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 712840
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c1(c2nc(nn2CCO)CCSC)[nH]n(c(=O)c1)c1ccccc1
• Canonical SMILES: OCCn1nc(nc1c1[nH]n(c(=O)c1)c1ccccc1)CCSC
• InChI: InChI=1S/C16H19N5O2S/c1-24-10-7-14-17-16(20(19-14)8-9-22)13-11-15(23)21(18-13)12-5-3-2-4-6-12/h2-6,11,18,22H,7-10H2,1H3
• InChIKey: JCCFBIOFLBDNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-[2-(2-hydroxyethyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-2-phenyl-1H-pyrazol-3-one
• Synonyms: 5-{1-(2-hydroxyethyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.8657575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1162375
• LogD (pH = 7.4): 0.11495242
• Log P: 1.2636812
• Molar Refractivity: 117.5516 cm^3
• Polarizability: 35.55996 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.66
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 7