N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-phenylmethanesulfonamide

• ChemBase ID: 360773
• Molecular Formular: C21H28N6O2S
• Molecular Mass: 428.55102
• Monoisotopic Mass: 428.19944517
• SMILES: c1(NS(=O)(=O)Cc2ccccc2)n(ncc1)C1CCN(Cc2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C21H28N6O2S/c1-2-26-15-12-22-21(26)16-25-13-9-19(10-14-25)27-20(8-11-23-27)24-30(28,29)17-18-6-4-3-5-7-18/h3-8,11-12,15,19,24H,2,9-10,13-14,16-17H2,1H3
• InChIKey: HTZTZKBGBQXRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-(2-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-1-phenylmethanesulfonamide
• Synonyms: N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.526469
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44927827
• LogD (pH = 7.4): 0.86102116
• Log P: 1.026658
• Molar Refractivity: 127.6251 cm^3
• Polarizability: 45.65762 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.28
• LOG S: -3.99
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6