N-(1-methanesulfonylpiperidin-4-yl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 847933
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NC1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-4-3-5-13(10-12)16-15(11-18-20-16)17(22)19-14-6-8-21(9-7-14)25(2,23)24/h3-5,10-11,14H,6-9H2,1-2H3,(H,18,20)(H,19,22)
• InChIKey: ZKGUYVVSRBRAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methanesulfonylpiperidin-4-yl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1-methanesulfonylpiperidin-4-yl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-methylphenyl)-N-[1-(methylsulfonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.931212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6469395
• LogD (pH = 7.4): 0.6457154
• Log P: 0.64698255
• Molar Refractivity: 96.8492 cm^3
• Polarizability: 38.327206 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -3.17
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3