1-(1H-imidazol-2-ylmethyl)-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-1,2,3-triazole

• ChemBase ID: 854126
• Molecular Formular: C13H11N7S
• Molecular Mass: 297.33834
• Monoisotopic Mass: 297.07966439
• SMILES: c1(nnn(c1)Cc1ncc[nH]1)c1sc(c2n[nH]cc2)cc1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(s1)c1nnn(c1)Cc1ncc[nH]1
• InChI: InChI=1S/C13H11N7S/c1-2-12(21-11(1)9-3-4-16-17-9)10-7-20(19-18-10)8-13-14-5-6-15-13/h1-7H,8H2,(H,14,15)(H,16,17)
• InChIKey: XCSJFIYXSPHWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1,2,3-triazole
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-4-[5-(1H-pyrazol-3-yl)-2-thienyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.971576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0214009
• LogD (pH = 7.4): 1.7845188
• Log P: 1.8435891
• Molar Refractivity: 90.1026 cm^3
• Polarizability: 31.825945 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.38
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4