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

• ChemBase ID: 490943
• Molecular Formular: C13H14N6OS2
• Molecular Mass: 334.41986
• Monoisotopic Mass: 334.0670511
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H14N6OS2/c1-8-2-3-11(22-8)9-6-10(17-16-9)13(20)14-4-5-21-12-7-15-19-18-12/h2-3,6-7H,4-5H2,1H3,(H,14,20)(H,16,17)(H,15,18,19)
• InChIKey: WLPYGLVMLHXHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5480413
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9068992
• LogD (pH = 7.4): 1.6804777
• Log P: 1.9106836
• Molar Refractivity: 88.6572 cm^3
• Polarizability: 33.655468 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.12
• LOG S: -2.6
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6