1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 357857
• Molecular Formular: C17H19FN6O
• Molecular Mass: 342.3707632
• Monoisotopic Mass: 342.16043748
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCCn2ncnc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H19FN6O/c18-12-5-6-13-14(9-12)22-17(21-13)15-3-1-8-24(15)16(25)4-2-7-23-11-19-10-20-23/h5-6,9-11,15H,1-4,7-8H2,(H,21,22)
• InChIKey: WTQXDPKJUOQNHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 5-fluoro-2-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0935382
• LogD (pH = 7.4): 1.201393
• Log P: 1.2030064
• Molar Refractivity: 101.6429 cm^3
• Polarizability: 35.053497 Å^3
• Polar Surface Area: 79.7 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: 0.68
• LOG S: -2.28
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5