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

• ChemBase ID: 593313
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: c1(c2n(nc(c2)CCC)C)nc(nn1CC(=O)O)c1occc1
• Canonical SMILES: CCCc1nn(c(c1)c1nc(nn1CC(=O)O)c1ccco1)C
• InChI: InChI=1S/C15H17N5O3/c1-3-5-10-8-11(19(2)17-10)15-16-14(12-6-4-7-23-12)18-20(15)9-13(21)22/h4,6-8H,3,5,9H2,1-2H3,(H,21,22)
• InChIKey: YUUFEDXKKGYMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2139025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8398091
• LogD (pH = 7.4): -0.8952103
• Log P: 2.1504228
• Molar Refractivity: 125.724 cm^3
• Polarizability: 31.930182 Å^3
• Polar Surface Area: 98.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -2.57
• Polar Surface Area: 98.97 Å^2
• Rotatable Bonds: 6