3-(3-methoxyphenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 649557
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H22N4O4S/c1-25-14-6-4-5-13(11-14)16-15(12-19-20-16)17(22)18-7-10-26(23,24)21-8-2-3-9-21/h4-6,11-12H,2-3,7-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: DEZCVSWBKGSBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-methoxyphenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-[2-(1-pyrrolidinylsulfonyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.755278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5256671
• LogD (pH = 7.4): 0.5238166
• Log P: 0.52571493
• Molar Refractivity: 98.504 cm^3
• Polarizability: 39.101128 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -2.91
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 6