1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazole

• ChemBase ID: 681592
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(n(Cc2n(cnc2)CC(C)C)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: CC(Cn1cncc1Cn1ccnc1c1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C18H20N6O/c1-13(2)10-24-12-19-9-14(24)11-23-8-7-20-18(23)17-4-3-16(25-17)15-5-6-21-22-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,22)
• InChIKey: WLWBDIXNHGIXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazole
• IUPAC Traditional name: 1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazole
• Synonyms: 3-(5-{1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1H-imidazol-2-yl}-2-furyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.106596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8009866
• LogD (pH = 7.4): 2.3320968
• Log P: 2.414713
• Molar Refractivity: 105.8169 cm^3
• Polarizability: 37.514385 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: 1.21
• LOG S: -2.69
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 6