5-(3-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 557989
• Molecular Formular: C16H14N6S
• Molecular Mass: 322.38756
• Monoisotopic Mass: 322.10006548
• SMILES: c1(n(Cc2cc(c3nnn[nH]3)ccc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C16H14N6S/c1-11-5-8-23-14(11)16-17-6-7-22(16)10-12-3-2-4-13(9-12)15-18-20-21-19-15/h2-9H,10H2,1H3,(H,18,19,20,21)
• InChIKey: RJKZYBSWDCVJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(3-{[2-(3-methylthiophen-2-yl)imidazol-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(3-{[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]methyl}phenyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2654977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0502436
• LogD (pH = 7.4): 1.7955977
• Log P: 2.1565099
• Molar Refractivity: 112.917 cm^3
• Polarizability: 34.51724 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -3.91
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4