3-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 828035
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H18N4O2/c1-2-3-5-9-6-4-7-16(9)11(17)8-10-13-12(18)15-14-10/h4,6,9H,2-3,5,7-8H2,1H3,(H2,13,14,15,18)
• InChIKey: FMLWSZDOGJNFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.467195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1562722
• LogD (pH = 7.4): 1.1237972
• Log P: 1.156705
• Molar Refractivity: 67.6197 cm^3
• Polarizability: 25.458914 Å^3
• Polar Surface Area: 73.8 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: 0.53
• LOG S: -1.48
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 5