1-propyl-5-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-1,2,4-triazole

• ChemBase ID: 848208
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: c1(ncnn1CCC)c1ccc(C(N2CCCC2)C)cc1
• Canonical SMILES: CCCn1ncnc1c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C17H24N4/c1-3-10-21-17(18-13-19-21)16-8-6-15(7-9-16)14(2)20-11-4-5-12-20/h6-9,13-14H,3-5,10-12H2,1-2H3
• InChIKey: HMIMTLGUXXOSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-5-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-propyl-5-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,2,4-triazole
• Synonyms: 1-propyl-5-[4-(1-pyrrolidin-1-ylethyl)phenyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.049239393
• LogD (pH = 7.4): 1.0507878
• Log P: 3.382456
• Molar Refractivity: 109.0122 cm^3
• Polarizability: 33.835903 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -2.79
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5