3-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 640175
• Molecular Formular: C9H12N6OS
• Molecular Mass: 252.29618
• Monoisotopic Mass: 252.07933003
• SMILES: c1([nH]nc(c1)C)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C9H12N6OS/c1-6-4-7(13-12-6)9(16)10-2-3-17-8-5-11-15-14-8/h4-5H,2-3H2,1H3,(H,10,16)(H,12,13)(H,11,14,15)
• InChIKey: AEOKXOKXPZTETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.56177
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4178632
• LogD (pH = 7.4): -0.6350002
• Log P: -0.4140308
• Molar Refractivity: 66.5383 cm^3
• Polarizability: 24.100946 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.61
• LOG S: -1.83
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5