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

• ChemBase ID: 372587
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)Cc1nonc1C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1nonc1C
• InChI: InChI=1S/C17H19N5O2/c1-11-15(21-24-20-11)9-22-7-6-14-16(10-22)19-17(18-14)12-4-3-5-13(8-12)23-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,18,19)
• InChIKey: KTTNLSVUTYHQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.192276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4262867
• LogD (pH = 7.4): 0.98637575
• Log P: 1.002092
• Molar Refractivity: 100.9481 cm^3
• Polarizability: 34.479923 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.31
• LOG S: -1.68
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 4