3-[5-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol

• ChemBase ID: 530417
• Molecular Formular: C15H16F3N3O
• Molecular Mass: 311.3022496
• Monoisotopic Mass: 311.12454681
• SMILES: c12C(N(CCC(F)(F)F)CCc1[nH]cn2)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCC(F)(F)F)CCc2c1nc[nH]2
• InChI: InChI=1S/C15H16F3N3O/c16-15(17,18)5-7-21-6-4-12-13(20-9-19-12)14(21)10-2-1-3-11(22)8-10/h1-3,8-9,14,22H,4-7H2,(H,19,20)
• InChIKey: QCAGBLWJCIHMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol
• IUPAC Traditional name: 3-[5-(3,3,3-trifluoropropyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol
• Synonyms: 3-[5-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.385661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.305924
• LogD (pH = 7.4): 2.154891
• Log P: 2.2133865
• Molar Refractivity: 76.5715 cm^3
• Polarizability: 28.36803 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.47
• LOG S: -2.15
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3