4-pentyl-3-(1H-pyrazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 486455
• Molecular Formular: C10H15N5O
• Molecular Mass: 221.259
• Monoisotopic Mass: 221.12766013
• SMILES: c1(n(c(=O)[nH]n1)CCCCC)c1[nH]ncc1
• Canonical SMILES: CCCCCn1c(n[nH]c1=O)c1ccn[nH]1
• InChI: InChI=1S/C10H15N5O/c1-2-3-4-7-15-9(13-14-10(15)16)8-5-6-11-12-8/h5-6H,2-4,7H2,1H3,(H,11,12)(H,14,16)
• InChIKey: JDNGILUIRWNXRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentyl-3-(1H-pyrazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-pentyl-5-(2H-pyrazol-3-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-pentyl-5-(1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.196345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5105153
• LogD (pH = 7.4): 1.5039632
• Log P: 1.5106449
• Molar Refractivity: 60.7723 cm^3
• Polarizability: 22.400314 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -2.78
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 5