4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 582882
• Molecular Formular: C16H16N6O3S
• Molecular Mass: 372.40164
• Monoisotopic Mass: 372.1004594
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1ccc(S(=O)(=O)N)cc1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H16N6O3S/c17-26(24,25)12-3-1-10(2-4-12)16(23)22-6-5-13-14(9-22)21-15(20-13)11-7-18-19-8-11/h1-4,7-8H,5-6,9H2,(H,18,19)(H,20,21)(H2,17,24,25)
• InChIKey: LBDZNSSYMLYHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]benzenesulfonamide
• Synonyms: 4-{[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.91358
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.48477134
• LogD (pH = 7.4): -0.3778727
• Log P: -0.3751136
• Molar Refractivity: 106.2194 cm^3
• Polarizability: 36.781822 Å^3
• Polar Surface Area: 137.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.94
• LOG S: -2.42
• Polar Surface Area: 137.83 Å^2
• Rotatable Bonds: 3