3-(1H-pyrazol-1-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase ID: 480675
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: n1c([nH]nc1)SCCNC(=O)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H14N6OS/c21-13(15-6-8-22-14-16-10-17-19-14)11-3-1-4-12(9-11)20-7-2-5-18-20/h1-5,7,9-10H,6,8H2,(H,15,21)(H,16,17,19)
• InChIKey: IJHGFAGTKRGFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 3-(pyrazol-1-yl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]benzamide
• Synonyms: 3-(1H-pyrazol-1-yl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6002678
• LogD (pH = 7.4): 1.3185688
• Log P: 1.6055477
• Molar Refractivity: 87.7807 cm^3
• Polarizability: 32.52309 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.27
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6