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

• ChemBase ID: 677127
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cnccc2)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)C1N(CCc2c1nc[nH]2)Cc1cccnc1)(C)C
• InChI: InChI=1S/C19H24N6/c1-19(2,3)16-9-15(23-24-16)18-17-14(21-12-22-17)6-8-25(18)11-13-5-4-7-20-10-13/h4-5,7,9-10,12,18H,6,8,11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: AAAWPNVKKUGPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.863598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3960228
• LogD (pH = 7.4): 2.1620402
• Log P: 2.2071545
• Molar Refractivity: 99.0032 cm^3
• Polarizability: 37.60139 Å^3
• Polar Surface Area: 73.49 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: 0.04
• Polar Surface Area: 73.49 Å^2