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

• ChemBase ID: 377810
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: c1(C2N(Cc3n(ccn3)CC)CCc3c2nc[nH]3)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1c1c[nH]nc1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H23N7/c1-2-27-11-9-22-18(27)13-28-10-8-17-20(24-14-23-17)21(28)16-12-25-26-19(16)15-6-4-3-5-7-15/h3-7,9,11-12,14,21H,2,8,10,13H2,1H3,(H,23,24)(H,25,26)
• InChIKey: VSGLLJPXRYUZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.921938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8453339
• LogD (pH = 7.4): 2.0804589
• Log P: 2.1421752
• Molar Refractivity: 109.68 cm^3
• Polarizability: 42.59352 Å^3
• Polar Surface Area: 78.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -2.28
• Polar Surface Area: 78.42 Å^2
• Rotatable Bonds: 5