2-[4-(3,5-dimethyl-1H-pyrazole-4-sulfonamido)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 344131
• Molecular Formular: C12H17N5O4S
• Molecular Mass: 327.35948
• Monoisotopic Mass: 327.10012505
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)Nc1c(n(nc1C)CC(=O)O)C
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NS(=O)(=O)c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C12H17N5O4S/c1-6-11(9(4)17(15-6)5-10(18)19)16-22(20,21)12-7(2)13-14-8(12)3/h16H,5H2,1-4H3,(H,13,14)(H,18,19)
• InChIKey: JOYFXMYCXPBWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.087475
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.36289
• LogD (pH = 7.4): -4.7221837
• Log P: -1.3253717
• Molar Refractivity: 91.048 cm^3
• Polarizability: 30.266745 Å^3
• Polar Surface Area: 129.97 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: -0.34
• LOG S: -2.21
• Polar Surface Area: 129.97 Å^2
• Rotatable Bonds: 4