4-(1H-pyrazol-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzene-1-sulfonamide

• ChemBase ID: 655750
• Molecular Formular: C20H23N5O2S
• Molecular Mass: 397.49392
• Monoisotopic Mass: 397.157246
• SMILES: S(=O)(=O)(NC1CN(Cc2ncccc2)CCC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)n1cccn1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H23N5O2S/c26-28(27,20-9-7-19(8-10-20)25-14-4-12-22-25)23-18-6-3-13-24(16-18)15-17-5-1-2-11-21-17/h1-2,4-5,7-12,14,18,23H,3,6,13,15-16H2
• InChIKey: MFDUQXSCTIPPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-(pyrazol-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzenesulfonamide
• Synonyms: 4-(1H-pyrazol-1-yl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.662948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3521795
• LogD (pH = 7.4): 1.9445667
• Log P: 1.9612528
• Molar Refractivity: 108.6381 cm^3
• Polarizability: 43.21743 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -1.07
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5