5-tert-butyl-3-({4-propyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-pyrazole

• ChemBase ID: 644492
• Molecular Formular: C17H27N5
• Molecular Mass: 301.42978
• Monoisotopic Mass: 301.22664589
• SMILES: c12C(N(Cc3n[nH]c(c3)C(C)(C)C)CCc1[nH]cn2)CCC
• Canonical SMILES: CCCC1N(CCc2c1nc[nH]2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H27N5/c1-5-6-14-16-13(18-11-19-16)7-8-22(14)10-12-9-15(21-20-12)17(2,3)4/h9,11,14H,5-8,10H2,1-4H3,(H,18,19)(H,20,21)
• InChIKey: KGVDBFKUHROUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.950414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5974972
• LogD (pH = 7.4): 2.6298652
• Log P: 2.7198744
• Molar Refractivity: 90.2709 cm^3
• Polarizability: 34.435974 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.5
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 5