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

• ChemBase ID: 483142
• Molecular Formular: C15H17N5OS
• Molecular Mass: 315.39338
• Monoisotopic Mass: 315.11538119
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H17N5OS/c1-9-13(10(2)17-16-9)8-14-18-19-15(21)20(14)11-5-4-6-12(7-11)22-3/h4-7H,8H2,1-3H3,(H,16,17)(H,19,21)
• InChIKey: MYDMRTMCYAPFSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2331295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.41623
• LogD (pH = 7.4): 2.4135568
• Log P: 2.4194486
• Molar Refractivity: 88.7493 cm^3
• Polarizability: 32.997913 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.6
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 4