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

• ChemBase ID: 418689
• Molecular Formular: C17H23N7
• Molecular Mass: 325.41142
• Monoisotopic Mass: 325.20149377
• SMILES: c12C(N(Cc3n[nH]c(c3)C(C)(C)C)CCc1[nH]cn2)c1nc[nH]c1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCc2c(C1c1nc[nH]c1)nc[nH]2)(C)C
• InChI: InChI=1S/C17H23N7/c1-17(2,3)14-6-11(22-23-14)8-24-5-4-12-15(21-10-20-12)16(24)13-7-18-9-19-13/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)
• InChIKey: ZYGYCKLOCJCNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.521594
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.15000725
• LogD (pH = 7.4): 1.3290236
• Log P: 1.3878287
• Molar Refractivity: 93.5927 cm^3
• Polarizability: 35.31723 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.17
• LOG S: -2.74
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 4