4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase ID: 354131
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCCS(=O)(=O)N)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C19H26N4O3S/c1-14-4-2-5-16(12-14)17-13-21-22-19(17)15-7-9-23(10-8-15)18(24)6-3-11-27(20,25)26/h2,4-5,12-13,15H,3,6-11H2,1H3,(H,21,22)(H2,20,25,26)
• InChIKey: DSCCJOAPIKJOKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• Synonyms: 4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.699829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83900696
• LogD (pH = 7.4): 0.8390537
• Log P: 0.8390738
• Molar Refractivity: 105.9502 cm^3
• Polarizability: 42.210876 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -3.59
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 6