4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 429929
• Molecular Formular: C18H17ClFN3O2
• Molecular Mass: 361.7978832
• Monoisotopic Mass: 361.0993327
• SMILES: c12C(N(Cc3occc3)CCc1[nH]cn2)c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C18H17ClFN3O2/c1-24-18-13(19)7-11(8-14(18)20)17-16-15(21-10-22-16)4-5-23(17)9-12-3-2-6-25-12/h2-3,6-8,10,17H,4-5,9H2,1H3,(H,21,22)
• InChIKey: SNVLGXWVQHAOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9389
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1567552
• LogD (pH = 7.4): 2.8754165
• Log P: 2.9190571
• Molar Refractivity: 93.1766 cm^3
• Polarizability: 35.403362 Å^3
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.22
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 4