5-(1H-imidazol-1-ylmethyl)-2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyridine

• ChemBase ID: 866178
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)c1ncc(Cn2cncc2)cc1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C20H19N5O/c1-26-19-5-2-16(3-6-19)13-25-14-18(11-23-25)20-7-4-17(10-22-20)12-24-9-8-21-15-24/h2-11,14-15H,12-13H2,1H3
• InChIKey: NHAMPXVTFNGRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-1-ylmethyl)-2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyridine
• IUPAC Traditional name: 5-(imidazol-1-ylmethyl)-2-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}pyridine
• Synonyms: 5-(1H-imidazol-1-ylmethyl)-2-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0777144
• LogD (pH = 7.4): 2.5493863
• Log P: 2.6129901
• Molar Refractivity: 111.1086 cm^3
• Polarizability: 39.24654 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -3.04
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6