2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 844915
• Molecular Formular: C14H19N5
• Molecular Mass: 257.33416
• Monoisotopic Mass: 257.16404563
• SMILES: c1(ncnn1CC)CN1C(c2ncccc2)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C14H19N5/c1-2-19-14(16-11-17-19)10-18-9-5-7-13(18)12-6-3-4-8-15-12/h3-4,6,8,11,13H,2,5,7,9-10H2,1H3
• InChIKey: YBYFLTRQMOYGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.80218977
• LogD (pH = 7.4): 1.280692
• Log P: 1.2919837
• Molar Refractivity: 85.9736 cm^3
• Polarizability: 28.551233 Å^3
• Polar Surface Area: 46.84 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: 0.66
• LOG S: 0.59
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4