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

• ChemBase ID: 500647
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCn2c(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H22FN5O/c1-2-17-21-8-11-24(17)10-7-18(26)25-9-3-4-16(25)19-22-14-6-5-13(20)12-15(14)23-19/h5-6,8,11-12,16H,2-4,7,9-10H2,1H3,(H,22,23)
• InChIKey: JVTYIMAGCXQNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99863344
• LogD (pH = 7.4): 1.9032611
• Log P: 2.1018114
• Molar Refractivity: 95.7295 cm^3
• Polarizability: 37.68233 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -3.26
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5