N-{[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 565396
• Molecular Formular: C16H22N4O3S2
• Molecular Mass: 382.50088
• Monoisotopic Mass: 382.11333258
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(CNS(=O)(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N4O3S2/c1-12-9-14(18-19(12)2)16(21)20-7-3-5-13(11-20)10-17-25(22,23)15-6-4-8-24-15/h4,6,8-9,13,17H,3,5,7,10-11H2,1-2H3
• InChIKey: WMPYUPGPAPVARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-({1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3724973
• LogD (pH = 7.4): 1.3576577
• Log P: 1.3726946
• Molar Refractivity: 108.1714 cm^3
• Polarizability: 37.483086 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.06
• LOG S: -4.67
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4