3-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-(2-methylpropyl)-1H-pyrazole

• ChemBase ID: 741699
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C21H27N5O/c1-14(2)10-16-11-17(25-24-16)12-26-9-8-19-20(13-26)23-21(22-19)15-4-6-18(27-3)7-5-15/h4-7,11,14H,8-10,12-13H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: GGBYVRGZLGJSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-(2-methylpropyl)-1H-pyrazole
• IUPAC Traditional name: 3-{[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-(2-methylpropyl)-1H-pyrazole
• Synonyms: 5-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3199835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6450025
• LogD (pH = 7.4): 2.942113
• Log P: 3.039732
• Molar Refractivity: 118.4967 cm^3
• Polarizability: 41.69715 Å^3
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.3
• LOG S: -3.67
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 6