2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 471147
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CC(=O)NCc2ncccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC1c1nc2c([nH]1)ccc(c2)F)NCc1ccccn1
• InChI: InChI=1S/C19H20FN5O/c20-13-6-7-15-16(10-13)24-19(23-15)17-5-3-9-25(17)12-18(26)22-11-14-4-1-2-8-21-14/h1-2,4,6-8,10,17H,3,5,9,11-12H2,(H,22,26)(H,23,24)
• InChIKey: FMYQVRSURAEWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: 2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-N-(2-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9470181
• LogD (pH = 7.4): 1.5036118
• Log P: 1.5175122
• Molar Refractivity: 95.0779 cm^3
• Polarizability: 37.882004 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -1.77
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5