5-fluoro-2-{3-[4-(pyrazin-2-yl)piperazin-1-yl]propyl}-1H-1,3-benzodiazole

• ChemBase ID: 432331
• Molecular Formular: C18H21FN6
• Molecular Mass: 340.3979432
• Monoisotopic Mass: 340.18117292
• SMILES: n1c([nH]c2c1cc(cc2)F)CCCN1CCN(c2nccnc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H21FN6/c19-14-3-4-15-16(12-14)23-17(22-15)2-1-7-24-8-10-25(11-9-24)18-13-20-5-6-21-18/h3-6,12-13H,1-2,7-11H2,(H,22,23)
• InChIKey: VSWBTQIVFZMINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{3-[4-(pyrazin-2-yl)piperazin-1-yl]propyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{3-[4-(pyrazin-2-yl)piperazin-1-yl]propyl}-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{3-[4-(2-pyrazinyl)-1-piperazinyl]propyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6172905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1036816
• LogD (pH = 7.4): 1.145654
• Log P: 1.8397956
• Molar Refractivity: 95.0573 cm^3
• Polarizability: 36.84268 Å^3
• Polar Surface Area: 60.94 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: 1.7
• LOG S: -3.95
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5