1-methyl-2-(5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 670528
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c1(nc2c(n1C)cccc2)c1oc(c2n(ccn2)CCn2nccc2)cc1
• Canonical SMILES: Cn1c(nc2c1cccc2)c1ccc(o1)c1nccn1CCn1cccn1
• InChI: InChI=1S/C20H18N6O/c1-24-16-6-3-2-5-15(16)23-20(24)18-8-7-17(27-18)19-21-10-12-25(19)13-14-26-11-4-9-22-26/h2-12H,13-14H2,1H3
• InChIKey: PPAPBNCPUQSBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-(5-{1-[2-(pyrazol-1-yl)ethyl]imidazol-2-yl}furan-2-yl)-1,3-benzodiazole
• Synonyms: 1-methyl-2-(5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-2-furyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7563095
• LogD (pH = 7.4): 2.8464732
• Log P: 2.8477552
• Molar Refractivity: 133.1807 cm^3
• Polarizability: 40.586834 Å^3
• Polar Surface Area: 66.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -3.62
• Polar Surface Area: 66.6 Å^2
• Rotatable Bonds: 5