1-(4-methoxyphenyl)-5-[3-(pyrrolidin-1-yl)butyl]-1H-1,2,4-triazole

• ChemBase ID: 570560
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n1(c(ncn1)CCC(N1CCCC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncnc1CCC(N1CCCC1)C
• InChI: InChI=1S/C17H24N4O/c1-14(20-11-3-4-12-20)5-10-17-18-13-19-21(17)15-6-8-16(22-2)9-7-15/h6-9,13-14H,3-5,10-12H2,1-2H3
• InChIKey: FKKWNRHWHYNWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-[3-(pyrrolidin-1-yl)butyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-[3-(pyrrolidin-1-yl)butyl]-1,2,4-triazole
• Synonyms: 1-(4-methoxyphenyl)-5-(3-pyrrolidin-1-ylbutyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8081406
• LogD (pH = 7.4): 0.47596806
• Log P: 2.5774832
• Molar Refractivity: 89.3409 cm^3
• Polarizability: 34.49313 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -2.87
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6