4-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase ID: 572769
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1nc[nH]c1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1c[nH]cn1
• InChI: InChI=1S/C17H19N5O/c1-23-14-4-2-12(3-5-14)17-20-15-6-7-22(10-16(15)21-17)9-13-8-18-11-19-13/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: DJHJWCTZUQVBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 4-{[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• Synonyms: 5-(1H-imidazol-4-ylmethyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.223527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5160047
• LogD (pH = 7.4): 1.0151037
• Log P: 1.1634066
• Molar Refractivity: 98.9408 cm^3
• Polarizability: 34.409664 Å^3
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -1.26
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 4