5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazole

• ChemBase ID: 467517
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: c1(n(cnc1c1ccccc1)C[C@@H]1NCCC1)c1c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1c1n(cnc1c1ccccc1)C[C@H]1CCCN1
• InChI: InChI=1S/C21H22FN3O/c1-26-19-12-16(22)9-10-18(19)21-20(15-6-3-2-4-7-15)24-14-25(21)13-17-8-5-11-23-17/h2-4,6-7,9-10,12,14,17,23H,5,8,11,13H2,1H3/t17-/m1/s1
• InChIKey: SKTKNWHUIVJZGZ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazole
• IUPAC Traditional name: 5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]imidazole
• Synonyms: 5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41487965
• LogD (pH = 7.4): 0.67289287
• Log P: 3.7649457
• Molar Refractivity: 100.3026 cm^3
• Polarizability: 41.170105 Å^3
• Polar Surface Area: 39.08 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: 3.36
• LOG S: -3.63
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 5