N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}piperidine-3-carboxamide

• ChemBase ID: 475848
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(Sc2c(NC(=O)C3CNCCC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(C1CCCNC1)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N4OS/c1-11-16(12(2)21-20-11)23-15-8-4-3-7-14(15)19-17(22)13-6-5-9-18-10-13/h3-4,7-8,13,18H,5-6,9-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: HFWIKYJZOXHSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}piperidine-3-carboxamide
• Synonyms: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.82704
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8929319
• LogD (pH = 7.4): 0.12689883
• Log P: 2.2943065
• Molar Refractivity: 97.3113 cm^3
• Polarizability: 36.34183 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.47
• LOG S: -3.72
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4