4-{[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 343381
• Molecular Formular: C15H16N4O4
• Molecular Mass: 316.31194
• Monoisotopic Mass: 316.11715501
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H16N4O4/c20-14(21)11-8-19(6-9-5-17-18-13(9)15(22)23)7-10(11)12-3-1-2-4-16-12/h1-5,10-11H,6-8H2,(H,17,18)(H,20,21)(H,22,23)/t10-,11-/m1/s1
• InChIKey: QGSRYXIDJSQDHT-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[(3S*,4S*)-3-carboxy-4-pyridin-2-ylpyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2400346
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.485081
• LogD (pH = 7.4): -5.654342
• Log P: -2.6261668
• Molar Refractivity: 80.734 cm^3
• Polarizability: 30.62634 Å^3
• Polar Surface Area: 119.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.86
• LOG S: -1.54
• Polar Surface Area: 119.41 Å^2
• Rotatable Bonds: 5