2-{1-[2-(pyridin-3-yloxy)propyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 694902
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: c1(c2n(ccn2)CC(Oc2cnccc2)C)nc2c([nH]1)cccc2
• Canonical SMILES: CC(Cn1ccnc1c1nc2c([nH]1)cccc2)Oc1cccnc1
• InChI: InChI=1S/C18H17N5O/c1-13(24-14-5-4-8-19-11-14)12-23-10-9-20-18(23)17-21-15-6-2-3-7-16(15)22-17/h2-11,13H,12H2,1H3,(H,21,22)
• InChIKey: FIUFTVAPLHQJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(pyridin-3-yloxy)propyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[2-(pyridin-3-yloxy)propyl]imidazol-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[2-(pyridin-3-yloxy)propyl]-1H-imidazol-2-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.15311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4711716
• LogD (pH = 7.4): 2.6073804
• Log P: 2.6099775
• Molar Refractivity: 110.7011 cm^3
• Polarizability: 35.879086 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: 3.43
• LOG S: -4.46
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5