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

• ChemBase ID: 579878
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H21N5/c1-2-8-22-9-7-18-16(22)12-21-10-13(11-21)17-19-14-5-3-4-6-15(14)20-17/h3-7,9,13H,2,8,10-12H2,1H3,(H,19,20)
• InChIKey: JFDDNOFVLJOJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7313108
• LogD (pH = 7.4): 2.0009236
• Log P: 2.074048
• Molar Refractivity: 86.6892 cm^3
• Polarizability: 34.60358 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -2.46
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5