2-[4-(2-chloro-6-methylbenzenesulfonamido)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 521967
• Molecular Formular: C14H16ClN3O4S
• Molecular Mass: 357.81254
• Monoisotopic Mass: 357.05500469
• SMILES: S(=O)(=O)(Nc1c(n(nc1C)CC(=O)O)C)c1c(Cl)cccc1C
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NS(=O)(=O)c1c(C)cccc1Cl)C
• InChI: InChI=1S/C14H16ClN3O4S/c1-8-5-4-6-11(15)14(8)23(21,22)17-13-9(2)16-18(10(13)3)7-12(19)20/h4-6,17H,7H2,1-3H3,(H,19,20)
• InChIKey: XRNODLXHNYEHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloro-6-methylbenzenesulfonamido)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-(2-chloro-6-methylbenzenesulfonamido)-3,5-dimethylpyrazol-1-yl]acetic acid
• Synonyms: (4-{[(2-chloro-6-methylphenyl)sulfonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.174104
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7150683
• LogD (pH = 7.4): -2.4135234
• Log P: 1.344672
• Molar Refractivity: 97.4654 cm^3
• Polarizability: 33.534924 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.04
• LOG S: -2.3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4