2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(quinoline-8-sulfonamido)acetic acid

• ChemBase ID: 571570
• Molecular Formular: C16H16N4O4S
• Molecular Mass: 360.38764
• Monoisotopic Mass: 360.08922601
• SMILES: S(=O)(=O)(NC(c1c([nH]nc1C)C)C(=O)O)c1c2ncccc2ccc1
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C16H16N4O4S/c1-9-13(10(2)19-18-9)15(16(21)22)20-25(23,24)12-7-3-5-11-6-4-8-17-14(11)12/h3-8,15,20H,1-2H3,(H,18,19)(H,21,22)
• InChIKey: OVDBKYSMKYBVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(quinoline-8-sulfonamido)acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)(quinoline-8-sulfonamido)acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl)[(quinolin-8-ylsulfonyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7996328
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.400188
• LogD (pH = 7.4): -2.4529054
• Log P: 0.28333724
• Molar Refractivity: 90.905 cm^3
• Polarizability: 36.375088 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.41
• LOG S: -2.63
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 4