2-({2-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 730618
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: c1(c2n(ccn2)Cc2ncccc2)n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H17N5O/c1-25-17-7-5-16(6-8-17)24-13-11-22-19(24)18-21-10-12-23(18)14-15-4-2-3-9-20-15/h2-13H,14H2,1H3
• InChIKey: ZUMFBGKLQKJMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 2-({2-[1-(4-methoxyphenyl)imidazol-2-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 1-(4-methoxyphenyl)-1'-(pyridin-2-ylmethyl)-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.493279
• LogD (pH = 7.4): 2.671927
• Log P: 2.674533
• Molar Refractivity: 125.3216 cm^3
• Polarizability: 36.79823 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -2.95
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 5