4-(2,3-difluoro-4-methoxyphenyl)-5-(2,2-dimethylpropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 482010
• Molecular Formular: C18H23F2N3O
• Molecular Mass: 335.3915264
• Monoisotopic Mass: 335.18091881
• SMILES: c1(C2c3c([nH]cn3)CCN2CC(C)(C)C)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C1N(CCc2c1nc[nH]2)CC(C)(C)C
• InChI: InChI=1S/C18H23F2N3O/c1-18(2,3)9-23-8-7-12-16(22-10-21-12)17(23)11-5-6-13(24-4)15(20)14(11)19/h5-6,10,17H,7-9H2,1-4H3,(H,21,22)
• InChIKey: WLUXNGYAGNHTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-difluoro-4-methoxyphenyl)-5-(2,2-dimethylpropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(2,3-difluoro-4-methoxyphenyl)-5-(2,2-dimethylpropyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(2,3-difluoro-4-methoxyphenyl)-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.453906
• LogD (pH = 7.4): 3.241853
• Log P: 3.2952986
• Molar Refractivity: 89.727 cm^3
• Polarizability: 34.045242 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -2.96
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4