2-ethoxy-5-[4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazol-5-yl]pyridine

• ChemBase ID: 543162
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(n(cnc1c1ccccc1)C1CCNC1)c1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)c1c(ncn1C1CNCC1)c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-2-25-18-9-8-16(12-22-18)20-19(15-6-4-3-5-7-15)23-14-24(20)17-10-11-21-13-17/h3-9,12,14,17,21H,2,10-11,13H2,1H3
• InChIKey: QDQKHPWTRMZYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-[4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazol-5-yl]pyridine
• IUPAC Traditional name: 2-ethoxy-5-[5-phenyl-3-(pyrrolidin-3-yl)imidazol-4-yl]pyridine
• Synonyms: 2-ethoxy-5-(4-phenyl-1-pyrrolidin-3-yl-1H-imidazol-5-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5234845
• LogD (pH = 7.4): -0.19859776
• Log P: 2.8384743
• Molar Refractivity: 98.3468 cm^3
• Polarizability: 40.676083 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -4.29
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 5