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

• ChemBase ID: 416902
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c1(n(cnn1)c1ccc(cc1)OC)C(N1CCCC1)C
• Canonical SMILES: COc1ccc(cc1)n1cnnc1C(N1CCCC1)C
• InChI: InChI=1S/C15H20N4O/c1-12(18-9-3-4-10-18)15-17-16-11-19(15)13-5-7-14(20-2)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3
• InChIKey: SKPHBOPENKDBFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.33163193
• LogD (pH = 7.4): 1.2828884
• Log P: 1.6074123
• Molar Refractivity: 90.5904 cm^3
• Polarizability: 30.89493 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -2.34
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4