2-[3-(oxolan-3-yl)-5-[3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 493045
• Molecular Formular: C16H16N6O3
• Molecular Mass: 340.33664
• Monoisotopic Mass: 340.1283884
• SMILES: c1(nc(nn1CC(=O)O)C1COCC1)c1cc(n[nH]1)c1ncccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1[nH]nc(c1)c1ccccn1)C1COCC1
• InChI: InChI=1S/C16H16N6O3/c23-14(24)8-22-16(18-15(21-22)10-4-6-25-9-10)13-7-12(19-20-13)11-3-1-2-5-17-11/h1-3,5,7,10H,4,6,8-9H2,(H,19,20)(H,23,24)
• InChIKey: IJIGNTFEIRIRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(oxolan-3-yl)-5-[3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(oxolan-3-yl)-5-[5-(pyridin-2-yl)-2H-pyrazol-3-yl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [5-(3-pyridin-2-yl-1H-pyrazol-5-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5635757
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7624375
• LogD (pH = 7.4): -2.2263153
• Log P: 1.1733292
• Molar Refractivity: 109.742 cm^3
• Polarizability: 34.860428 Å^3
• Polar Surface Area: 118.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.3
• LOG S: -2.34
• Polar Surface Area: 118.81 Å^2
• Rotatable Bonds: 5