N-{[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-N-methylcyclopentanamine

• ChemBase ID: 752199
• Molecular Formular: C14H26N4O
• Molecular Mass: 266.38244
• Monoisotopic Mass: 266.21066147
• SMILES: c1(nc(nn1CC)CCOC)CN(C1CCCC1)C
• Canonical SMILES: COCCc1nn(c(n1)CN(C1CCCC1)C)CC
• InChI: InChI=1S/C14H26N4O/c1-4-18-14(15-13(16-18)9-10-19-3)11-17(2)12-7-5-6-8-12/h12H,4-11H2,1-3H3
• InChIKey: RJAQGSSRJPDLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.030604536
• LogD (pH = 7.4): 1.5679085
• Log P: 1.8707798
• Molar Refractivity: 88.9442 cm^3
• Polarizability: 29.680376 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -1.56
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7