3-(2-methoxyphenyl)-N-[2-(propane-2-sulfonyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 850162
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCCS(=O)(=O)C(C)C
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCCS(=O)(=O)C(C)C
• InChI: InChI=1S/C16H21N3O4S/c1-11(2)24(21,22)9-8-17-16(20)14-10-13(18-19-14)12-6-4-5-7-15(12)23-3/h4-7,10-11H,8-9H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: MPKLZCZYJGFUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[2-(propane-2-sulfonyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-methoxyphenyl)-N-[2-(propane-2-sulfonyl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(isopropylsulfonyl)ethyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.183584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.90450823
• LogD (pH = 7.4): 0.8976902
• Log P: 0.9046057
• Molar Refractivity: 91.8942 cm^3
• Polarizability: 36.84227 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -3.08
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 7