5-[(2-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)sulfanyl]-1H-1,2,3-triazole

• ChemBase ID: 743773
• Molecular Formular: C16H15N7S
• Molecular Mass: 337.4022
• Monoisotopic Mass: 337.11096452
• SMILES: c1(n(ccn1)CCSc1[nH]nnc1)c1cc(n2nccc2)ccc1
• Canonical SMILES: c1cc(cc(c1)n1cccn1)c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C16H15N7S/c1-3-13(11-14(4-1)23-7-2-5-19-23)16-17-6-8-22(16)9-10-24-15-12-18-21-20-15/h1-8,11-12H,9-10H2,(H,18,20,21)
• InChIKey: ICYDGTMABADDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)sulfanyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[(2-{2-[3-(pyrazol-1-yl)phenyl]imidazol-1-yl}ethyl)sulfanyl]-3H-1,2,3-triazole
• Synonyms: 5-[(2-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)thio]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.577239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7903271
• LogD (pH = 7.4): 2.131744
• Log P: 2.2215207
• Molar Refractivity: 105.7216 cm^3
• Polarizability: 36.668312 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.28
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6