3-{5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol

• ChemBase ID: 322123
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: c1(c(n(nc1C)C)Cl)CN1C(c2c([nH]cn2)CC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C18H20ClN5O/c1-11-14(18(19)23(2)22-11)9-24-7-6-15-16(21-10-20-15)17(24)12-4-3-5-13(25)8-12/h3-5,8,10,17,25H,6-7,9H2,1-2H3,(H,20,21)
• InChIKey: QFHYVXHJMVHMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• IUPAC Traditional name: 3-{5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• Synonyms: 3-{5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.385505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0655153
• LogD (pH = 7.4): 1.7951021
• Log P: 1.8444554
• Molar Refractivity: 109.583 cm^3
• Polarizability: 37.25826 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -1.08
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3