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

• ChemBase ID: 726661
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: n1c(nn(c1CCc1c[nH]nc1)CC(=O)O)C1CCOCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCc1c[nH]nc1)C1CCOCC1
• InChI: InChI=1S/C14H19N5O3/c20-13(21)9-19-12(2-1-10-7-15-16-8-10)17-14(18-19)11-3-5-22-6-4-11/h7-8,11H,1-6,9H2,(H,15,16)(H,20,21)
• InChIKey: QDCFFQWHPGDWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(oxan-4-yl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(oxan-4-yl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [5-[2-(1H-pyrazol-4-yl)ethyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.642377
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.173449
• LogD (pH = 7.4): -2.6373324
• Log P: 0.47411633
• Molar Refractivity: 91.0462 cm^3
• Polarizability: 29.584835 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.27
• LOG S: -2.11
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 6