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

• ChemBase ID: 314136
• Molecular Formular: C20H17ClN6O
• Molecular Mass: 392.84158
• Monoisotopic Mass: 392.11523687
• SMILES: n1c(noc1CN1C(c2c(nc[nH]2)CC1)c1ncccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C20H17ClN6O/c21-14-6-4-13(5-7-14)20-25-17(28-26-20)11-27-10-8-15-18(24-12-23-15)19(27)16-3-1-2-9-22-16/h1-7,9,12,19H,8,10-11H2,(H,23,24)
• InChIKey: NGBAFEYZSGTKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.1605844
• Molar Refractivity: 116.6152 cm^3
• Polarizability: 40.774582 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.517705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4304872
• LogD (pH = 7.4): 3.1310108

供应商提供(Chembridge)

• Log P: 1.86
• LOG S: -4.38
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1