methyl 4-{[2-(pyridin-4-yl)-1H-imidazol-1-yl]methyl}benzoate

• ChemBase ID: 546762
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: n1(c(ncc1)c1ccncc1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Cn1ccnc1c1ccncc1
• InChI: InChI=1S/C17H15N3O2/c1-22-17(21)15-4-2-13(3-5-15)12-20-11-10-19-16(20)14-6-8-18-9-7-14/h2-11H,12H2,1H3
• InChIKey: LJZSAZBSZDAZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[2-(pyridin-4-yl)-1H-imidazol-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[2-(pyridin-4-yl)imidazol-1-yl]methyl}benzoate
• Synonyms: methyl 4-[(2-pyridin-4-yl-1H-imidazol-1-yl)methyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.055491
• LogD (pH = 7.4): 2.5960844
• Log P: 2.6134999
• Molar Refractivity: 93.4921 cm^3
• Polarizability: 32.283016 Å^3
• Polar Surface Area: 57.01 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: 1.99
• LOG S: -3.04
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5