5-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}sulfonyl)-1-propyl-1H-pyrazole

• ChemBase ID: 416168
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: S(=O)(=O)(c1n(ncc1)CCC)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: CCCn1nccc1S(=O)(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c1-2-11-23-17(8-10-19-23)26(24,25)22-12-9-15-16(13-22)21-18(20-15)14-6-4-3-5-7-14/h3-8,10H,2,9,11-13H2,1H3,(H,20,21)
• InChIKey: BZAJTWCQXVUMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}sulfonyl)-1-propyl-1H-pyrazole
• IUPAC Traditional name: 5-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylsulfonyl}-1-propylpyrazole
• Synonyms: 2-phenyl-5-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6385782
• LogD (pH = 7.4): 1.8626904
• Log P: 1.8665435
• Molar Refractivity: 120.8829 cm^3
• Polarizability: 39.33738 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.45
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4