3-[3-(2-hydroxyphenyl)-1H-pyrazole-5-amido]pyrrolidine-3-carboxylic acid

• ChemBase ID: 582034
• Molecular Formular: C15H16N4O4
• Molecular Mass: 316.31194
• Monoisotopic Mass: 316.11715501
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC1(C(=O)O)CCNC1
• Canonical SMILES: OC(=O)C1(CNCC1)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C15H16N4O4/c20-12-4-2-1-3-9(12)10-7-11(19-18-10)13(21)17-15(14(22)23)5-6-16-8-15/h1-4,7,16,20H,5-6,8H2,(H,17,21)(H,18,19)(H,22,23)
• InChIKey: VMAFFWBQPDCBOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-hydroxyphenyl)-1H-pyrazole-5-amido]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-[5-(2-hydroxyphenyl)-2H-pyrazole-3-amido]pyrrolidine-3-carboxylic acid
• Synonyms: 3-({[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4158642
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.1808088
• LogD (pH = 7.4): -2.1973069
• Log P: -2.1810715
• Molar Refractivity: 81.7585 cm^3
• Polarizability: 32.08431 Å^3
• Polar Surface Area: 127.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 5
• Log P: -1.0
• LOG S: -1.38
• Polar Surface Area: 127.34 Å^2
• Rotatable Bonds: 4