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

• ChemBase ID: 435988
• Molecular Formular: C19H19FN4O
• Molecular Mass: 338.3787632
• Monoisotopic Mass: 338.15428947
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2ccncc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H19FN4O/c20-14-4-5-15-16(12-14)23-19(22-15)17-2-1-11-24(17)18(25)6-3-13-7-9-21-10-8-13/h4-5,7-10,12,17H,1-3,6,11H2,(H,22,23)
• InChIKey: YLSQDDDCLKPPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0968645
• LogD (pH = 7.4): 2.319302
• Log P: 2.3226533
• Molar Refractivity: 91.7781 cm^3
• Polarizability: 36.355118 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -2.04
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4