1-(6-methanesulfonamidopyridin-3-yl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 537546
• Molecular Formular: C17H16N4O5S
• Molecular Mass: 388.39774
• Monoisotopic Mass: 388.08414063
• SMILES: c1(c(nn(c1)c1cnc(NS(=O)(=O)C)cc1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1nn(cc1C(=O)O)c1ccc(nc1)NS(=O)(=O)C
• InChI: InChI=1S/C17H16N4O5S/c1-26-13-5-3-4-11(8-13)16-14(17(22)23)10-21(19-16)12-6-7-15(18-9-12)20-27(2,24)25/h3-10H,1-2H3,(H,18,20)(H,22,23)
• InChIKey: JEEHHTFODFUCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methanesulfonamidopyridin-3-yl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(6-methanesulfonamidopyridin-3-yl)-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
• Synonyms: 3-(3-methoxyphenyl)-1-{6-[(methylsulfonyl)amino]pyridin-3-yl}-1H-pyrazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3602898
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7875198
• LogD (pH = 7.4): -2.1036265
• Log P: 1.3419759
• Molar Refractivity: 97.7431 cm^3
• Polarizability: 39.48352 Å^3
• Polar Surface Area: 123.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.61
• LOG S: -2.55
• Polar Surface Area: 123.41 Å^2
• Rotatable Bonds: 5