5-({5-[5-(oxolan-2-yl)thiophen-2-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-1H-1,2,4-triazole

• ChemBase ID: 391639
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncn[nH]1)c1sc(cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)c1n(cnc1c1ccccc1)Cc1ncn[nH]1
• InChI: InChI=1S/C20H19N5OS/c1-2-5-14(6-3-1)19-20(25(13-22-19)11-18-21-12-23-24-18)17-9-8-16(27-17)15-7-4-10-26-15/h1-3,5-6,8-9,12-13,15H,4,7,10-11H2,(H,21,23,24)
• InChIKey: GEVXLSNHQAMNAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5-[5-(oxolan-2-yl)thiophen-2-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-({5-[5-(oxolan-2-yl)thiophen-2-yl]-4-phenylimidazol-1-yl}methyl)-2H-1,2,4-triazole
• Synonyms: 5-({4-phenyl-5-[5-(tetrahydrofuran-2-yl)-2-thienyl]-1H-imidazol-1-yl}methyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.687496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2517161
• LogD (pH = 7.4): 3.3223543
• Log P: 3.3449867
• Molar Refractivity: 105.9408 cm^3
• Polarizability: 42.31298 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.31
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5