3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(furan-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 401977
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: n1(c(c2c(nn(c2)CC)C)n[nH]c1=O)Cc1occc1
• Canonical SMILES: CCn1nc(c(c1)c1n[nH]c(=O)n1Cc1ccco1)C
• InChI: InChI=1S/C13H15N5O2/c1-3-17-8-11(9(2)16-17)12-14-15-13(19)18(12)7-10-5-4-6-20-10/h4-6,8H,3,7H2,1-2H3,(H,15,19)
• InChIKey: IAGDIWSJPYAJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(furan-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-ethyl-3-methylpyrazol-4-yl)-4-(furan-2-ylmethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(2-furylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.543178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2184772
• LogD (pH = 7.4): 1.2158698
• Log P: 1.21875
• Molar Refractivity: 83.9798 cm^3
• Polarizability: 26.88349 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -2.42
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 4