3-(1H-pyrazol-4-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 542095
• Molecular Formular: C16H14N4O4S
• Molecular Mass: 358.37176
• Monoisotopic Mass: 358.07357595
• SMILES: S(=O)(=O)(c1cc(c2c[nH]nc2)cc(C(=O)O)c1)NCc1ncccc1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NCc1ccccn1)c1cn[nH]c1
• InChI: InChI=1S/C16H14N4O4S/c21-16(22)12-5-11(13-8-18-19-9-13)6-15(7-12)25(23,24)20-10-14-3-1-2-4-17-14/h1-9,20H,10H2,(H,18,19)(H,21,22)
• InChIKey: QHYDTRGNLBQQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-4-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(1H-pyrazol-4-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 3-(1H-pyrazol-4-yl)-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5316691
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8352613
• LogD (pH = 7.4): -2.31448
• Log P: 0.1707803
• Molar Refractivity: 91.1259 cm^3
• Polarizability: 36.245876 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.57
• LOG S: -1.85
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 5