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

• ChemBase ID: 315142
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1CC(CC1)COC)Cc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1Cc1ccccc1)CC(=O)N1CCC(C1)COC
• InChI: InChI=1S/C21H30N4O3/c1-3-4-10-19-22-25(15-20(26)23-12-11-18(13-23)16-28-2)21(27)24(19)14-17-8-6-5-7-9-17/h5-9,18H,3-4,10-16H2,1-2H3
• InChIKey: WVLGKPBXRLKXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573013
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3388078
• LogD (pH = 7.4): 2.3388078
• Log P: 2.3388078
• Molar Refractivity: 107.6944 cm^3
• Polarizability: 41.47666 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -2.75
• Polar Surface Area: 69.36 Å^2
• Rotatable Bonds: 9