4-({4-[(benzyloxy)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-methyl-1H-pyrazole

• ChemBase ID: 393990
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c12C(N(Cc3cn(nc3)C)CCc1[nH]cn2)COCc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1COCc1ccccc1)nc[nH]2
• InChI: InChI=1S/C19H23N5O/c1-23-10-16(9-22-23)11-24-8-7-17-19(21-14-20-17)18(24)13-25-12-15-5-3-2-4-6-15/h2-6,9-10,14,18H,7-8,11-13H2,1H3,(H,20,21)
• InChIKey: ZJUPPYVACMFKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(benzyloxy)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-({4-[(benzyloxy)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-methylpyrazole
• Synonyms: 4-[(benzyloxy)methyl]-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.971612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64234215
• LogD (pH = 7.4): 1.579883
• Log P: 1.6506197
• Molar Refractivity: 109.2482 cm^3
• Polarizability: 37.349106 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.5
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6