2-[3-(oxolan-3-yl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole

• ChemBase ID: 530342
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: n1(c2nc3c([nH]2)cccc3)c(nc(n1)C1COCC1)c1[nH]ccc1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)c1ccc[nH]1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16N6O/c1-2-5-13-12(4-1)19-17(20-13)23-16(14-6-3-8-18-14)21-15(22-23)11-7-9-24-10-11/h1-6,8,11,18H,7,9-10H2,(H,19,20)
• InChIKey: YUBVIOXGDLTMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(oxolan-3-yl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[3-(oxolan-3-yl)-5-(1H-pyrrol-2-yl)-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole
• Synonyms: 2-[5-(1H-pyrrol-2-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.085918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.794809
• LogD (pH = 7.4): 2.8313694
• Log P: 2.8318586
• Molar Refractivity: 100.3356 cm^3
• Polarizability: 35.38674 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.2
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 3