4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 703667
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H24N4O3S/c1-12(2)16-11-17(21-20-16)13-7-9-22(10-8-13)18(23)14-3-5-15(6-4-14)26(19,24)25/h3-6,11-13H,7-10H2,1-2H3,(H,20,21)(H2,19,24,25)
• InChIKey: KTOYSZKBUHEQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.944012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6687745
• LogD (pH = 7.4): 1.6684742
• Log P: 1.6695819
• Molar Refractivity: 101.3081 cm^3
• Polarizability: 38.792763 Å^3
• Polar Surface Area: 109.15 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: 0.98
• LOG S: -2.78
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 4