4-{5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-methoxyphenol

• ChemBase ID: 358983
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(c(n(nc1C)CC)C)CN1C(c2c([nH]cn2)CC1)c1cc(c(cc1)O)OC
• Canonical SMILES: CCn1nc(c(c1C)CN1CCc2c(C1c1ccc(c(c1)OC)O)nc[nH]2)C
• InChI: InChI=1S/C21H27N5O2/c1-5-26-14(3)16(13(2)24-26)11-25-9-8-17-20(23-12-22-17)21(25)15-6-7-18(27)19(10-15)28-4/h6-7,10,12,21,27H,5,8-9,11H2,1-4H3,(H,22,23)
• InChIKey: OHUAZSZXHPPTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-methoxyphenol
• IUPAC Traditional name: 4-{5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-methoxyphenol
• Synonyms: 4-{5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.918256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0217429
• LogD (pH = 7.4): 1.8671507
• Log P: 1.924098
• Molar Refractivity: 121.1386 cm^3
• Polarizability: 41.464474 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -1.67
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5