1-{[1-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 589682
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: n1(c(ncn1)CN1CC(CC1)N(C)C)c1c(ccc(c1)C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1ncnn1c1cc(C)ccc1C)C
• InChI: InChI=1S/C17H25N5/c1-13-5-6-14(2)16(9-13)22-17(18-12-19-22)11-21-8-7-15(10-21)20(3)4/h5-6,9,12,15H,7-8,10-11H2,1-4H3
• InChIKey: SQFNOIQCGVFFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-{[2-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-{[1-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9955487
• LogD (pH = 7.4): 0.3304071
• Log P: 2.3807971
• Molar Refractivity: 92.1316 cm^3
• Polarizability: 35.28454 Å^3
• Polar Surface Area: 37.19 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: 2.56
• LOG S: -2.56
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4