N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(5-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 360401
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: n1(c(nnc1CNC(=O)Cn1nccc1C)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)Cn1nccc1C
• InChI: InChI=1S/C17H20N6OS/c1-13-8-9-19-23(13)12-16(24)18-10-15-20-21-17(25-2)22(15)11-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,18,24)
• InChIKey: PDUSGOOXEPDNNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-{[4-benzyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(5-methylpyrazol-1-yl)acetamide
• Synonyms: N-{[4-benzyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(5-methyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4743674
• LogD (pH = 7.4): 1.4747117
• Log P: 1.4747182
• Molar Refractivity: 111.7667 cm^3
• Polarizability: 37.438442 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.07
• LOG S: -3.95
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6