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

• ChemBase ID: 399467
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: n1c(noc1CN1C(c2c(nc[nH]2)CC1)c1ncccc1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1[nH]cn2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-2-6-14(7-3-1)20-24-17(27-25-20)12-26-11-9-15-18(23-13-22-15)19(26)16-8-4-5-10-21-16/h1-8,10,13,19H,9,11-12H2,(H,22,23)
• InChIKey: LIWJNLKPIWOSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.517705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.865677
• LogD (pH = 7.4): 2.566801
• Log P: 2.5963964
• Molar Refractivity: 111.8104 cm^3
• Polarizability: 38.896004 Å^3
• Polar Surface Area: 83.73 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: 1.14
• LOG S: -3.65
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 4