3-(4-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol

• ChemBase ID: 749465
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1([nH]c(nc1C)CC)CN1CC(c2cc(c3cc(O)ccc3)ncc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(C1)c1ccnc(c1)c1cccc(c1)O)C
• InChI: InChI=1S/C22H26N4O/c1-3-22-24-15(2)21(25-22)14-26-10-8-18(13-26)16-7-9-23-20(12-16)17-5-4-6-19(27)11-17/h4-7,9,11-12,18,27H,3,8,10,13-14H2,1-2H3,(H,24,25)
• InChIKey: HCZZAZPBOBCWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol
• IUPAC Traditional name: 3-(4-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol
• Synonyms: 3-(4-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.690688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5293057
• LogD (pH = 7.4): 1.6292994
• Log P: 2.773558
• Molar Refractivity: 107.7879 cm^3
• Polarizability: 42.723835 Å^3
• Polar Surface Area: 65.04 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: 3.14
• LOG S: -2.94
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5