2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(pyrrolidine-1-sulfonyl)amino]acetic acid

• ChemBase ID: 313485
• Molecular Formular: C11H18N4O4S
• Molecular Mass: 302.35002
• Monoisotopic Mass: 302.10487608
• SMILES: S(=O)(=O)(NC(c1c([nH]nc1C)C)C(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H18N4O4S/c1-7-9(8(2)13-12-7)10(11(16)17)14-20(18,19)15-5-3-4-6-15/h10,14H,3-6H2,1-2H3,(H,12,13)(H,16,17)
• InChIKey: UDSXYEZIPVBRNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(pyrrolidine-1-sulfonyl)amino]acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)[(pyrrolidine-1-sulfonyl)amino]acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl)[(pyrrolidin-1-ylsulfonyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.908231
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0990894
• LogD (pH = 7.4): -4.2997026
• Log P: -1.5080473
• Molar Refractivity: 72.9438 cm^3
• Polarizability: 28.490408 Å^3
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.07
• LOG S: -1.92
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 3