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

• ChemBase ID: 784031
• Molecular Formular: C11H18N4O4S
• Molecular Mass: 302.35002
• Monoisotopic Mass: 302.10487608
• SMILES: c1(c(n(nc1C)CC(=O)O)C)NS(=O)(=O)N1CCCC1
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NS(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C11H18N4O4S/c1-8-11(9(2)15(12-8)7-10(16)17)13-20(18,19)14-5-3-4-6-14/h13H,3-7H2,1-2H3,(H,16,17)
• InChIKey: VONKWKBXGRPZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3652406
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.242926
• LogD (pH = 7.4): -4.4646482
• Log P: -1.3679464
• Molar Refractivity: 83.5795 cm^3
• Polarizability: 28.48757 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.97
• LOG S: -1.84
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3