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

• ChemBase ID: 577674
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(c2ncccc2)CCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C14H16N4O2/c19-14(20)13-10(8-16-17-13)9-18-7-3-5-12(18)11-4-1-2-6-15-11/h1-2,4,6,8,12H,3,5,7,9H2,(H,16,17)(H,19,20)
• InChIKey: PGRNIHKEFXRCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8216
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2498769
• LogD (pH = 7.4): -1.534694
• Log P: -1.2472342
• Molar Refractivity: 74.3921 cm^3
• Polarizability: 28.189363 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.29
• LOG S: 0.36
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4