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

• ChemBase ID: 623424
• Molecular Formular: C17H19FN6O
• Molecular Mass: 342.3707632
• Monoisotopic Mass: 342.16043748
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2nc([nH]n2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H19FN6O/c1-10-19-15(23-22-10)6-7-16(25)24-8-2-3-14(24)17-20-12-5-4-11(18)9-13(12)21-17/h4-5,9,14H,2-3,6-8H2,1H3,(H,20,21)(H,19,22,23)
• InChIKey: UKPAFKFGUIZYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.129287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6370732
• LogD (pH = 7.4): 1.7381495
• Log P: 1.7475365
• Molar Refractivity: 90.8463 cm^3
• Polarizability: 34.976093 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.41
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4