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

• ChemBase ID: 817772
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H14N6OS/c21-14(15-7-8-22-13-9-17-20-19-13)11-3-1-10(2-4-11)12-5-6-16-18-12/h1-6,9H,7-8H2,(H,15,21)(H,16,18)(H,17,19,20)
• InChIKey: FLLSLBFVPMWECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563879
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5638807
• LogD (pH = 7.4): 1.3481165
• Log P: 1.5676736
• Molar Refractivity: 86.8335 cm^3
• Polarizability: 33.18343 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: 1.26
• LOG S: -2.57
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6