3-butyl-1-{2-[2-(furan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 616061
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1C(c2occc2)CCC1)c1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1c1ccccc1)CC(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C22H26N4O3/c1-2-3-13-20-23-25(22(28)26(20)17-9-5-4-6-10-17)16-21(27)24-14-7-11-18(24)19-12-8-15-29-19/h4-6,8-10,12,15,18H,2-3,7,11,13-14,16H2,1H3
• InChIKey: YTJQWZHQQYSXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-{2-[2-(furan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-butyl-2-{2-[2-(furan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-phenyl-1,2,4-triazol-3-one
• Synonyms: 5-butyl-2-{2-[2-(2-furyl)-1-pyrrolidinyl]-2-oxoethyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.478216
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5038025
• LogD (pH = 7.4): 3.5038025
• Log P: 3.5038025
• Molar Refractivity: 108.4804 cm^3
• Polarizability: 41.703945 Å^3
• Polar Surface Area: 69.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -3.96
• Polar Surface Area: 73.27 Å^2
• Rotatable Bonds: 7