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

• ChemBase ID: 741040
• Molecular Formular: C14H15N5O3
• Molecular Mass: 301.3006
• Monoisotopic Mass: 301.11748937
• SMILES: c1(nc(nn1CC(=O)O)c1occc1)c1c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1c1nc(nn1CC(=O)O)c1ccco1
• InChI: InChI=1S/C14H15N5O3/c1-2-4-10-9(7-15-17-10)14-16-13(11-5-3-6-22-11)18-19(14)8-12(20)21/h3,5-7H,2,4,8H2,1H3,(H,15,17)(H,20,21)
• InChIKey: MCYSPHWPJNHSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-5-(3-propyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(furan-2-yl)-5-(3-propyl-1H-pyrazol-4-yl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [3-(2-furyl)-5-(3-propyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.358898
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0644776
• LogD (pH = 7.4): -0.6982169
• Log P: 2.2392085
• Molar Refractivity: 110.6305 cm^3
• Polarizability: 30.182604 Å^3
• Polar Surface Area: 109.83 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: 2.49
• LOG S: -3.13
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 6