2-{5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase ID: 608769
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: c12C(N(Cc3n[nH]c(c3)C(C)(C)C)CCc1[nH]cn2)c1ncccc1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCc2c(C1c1ccccn1)nc[nH]2)(C)C
• InChI: InChI=1S/C19H24N6/c1-19(2,3)16-10-13(23-24-16)11-25-9-7-14-17(22-12-21-14)18(25)15-6-4-5-8-20-15/h4-6,8,10,12,18H,7,9,11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: MDHBEPVWQKEFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.87763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5227747
• LogD (pH = 7.4): 2.2467577
• Log P: 2.2886262
• Molar Refractivity: 98.481 cm^3
• Polarizability: 37.60215 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -0.97
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4