5-fluoro-2-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 429691
• Molecular Formular: C16H20FN7
• Molecular Mass: 329.3753032
• Monoisotopic Mass: 329.1764219
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CCCn2nnnc2C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1CCCn1nnnc1C
• InChI: InChI=1S/C16H20FN7/c1-11-20-21-22-24(11)9-3-8-23-7-2-4-15(23)16-18-13-6-5-12(17)10-14(13)19-16/h5-6,10,15H,2-4,7-9H2,1H3,(H,18,19)
• InChIKey: JGXSLTXJTVNDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4775505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.662134
• LogD (pH = 7.4): 1.0008185
• Log P: 1.3987341
• Molar Refractivity: 101.2126 cm^3
• Polarizability: 34.336807 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -1.68
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5