1-{3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 318183
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)CCCn1nnnc1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)CCCn1cnnn1
• InChI: InChI=1S/C17H21N7O/c1-25-14-5-3-13(4-6-14)17-19-15-7-10-23(11-16(15)20-17)8-2-9-24-12-18-21-22-24/h3-6,12H,2,7-11H2,1H3,(H,19,20)
• InChIKey: DFPHDVFDAVBKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{3-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-1,2,3,4-tetrazole
• Synonyms: 2-(4-methoxyphenyl)-5-[3-(1H-tetrazol-1-yl)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.32429
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7442855
• LogD (pH = 7.4): 0.099713564
• Log P: 0.7170781
• Molar Refractivity: 118.3266 cm^3
• Polarizability: 36.26914 Å^3
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.62
• LOG S: -2.05
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 6