1-[3-(1H-imidazol-1-yl)propyl]-2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazole

• ChemBase ID: 853410
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c1(c2oc(c3n[nH]cc3)cc2)n(ccn1)CCCn1cncc1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(o1)c1nccn1CCCn1cncc1
• InChI: InChI=1S/C16H16N6O/c1(8-21-10-6-17-12-21)9-22-11-7-18-16(22)15-3-2-14(23-15)13-4-5-19-20-13/h2-7,10-12H,1,8-9H2,(H,19,20)
• InChIKey: UTDLXTNYGAIYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-1-yl)propyl]-2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazole
• IUPAC Traditional name: 1-[3-(imidazol-1-yl)propyl]-2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazole
• Synonyms: 3-(5-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}-2-furyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.10806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76849335
• LogD (pH = 7.4): 1.317736
• Log P: 1.3876162
• Molar Refractivity: 96.537 cm^3
• Polarizability: 33.829765 Å^3
• Polar Surface Area: 77.46 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: 0.55
• LOG S: -1.92
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 6