1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-4-(2-phenylethyl)-1H-1,2,3-triazole

• ChemBase ID: 713122
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: n1n(cc(n1)CCc1ccccc1)C[C@@H]1N(CCC1)CC
• Canonical SMILES: CCN1CCC[C@@H]1Cn1nnc(c1)CCc1ccccc1
• InChI: InChI=1S/C17H24N4/c1-2-20-12-6-9-17(20)14-21-13-16(18-19-21)11-10-15-7-4-3-5-8-15/h3-5,7-8,13,17H,2,6,9-12,14H2,1H3/t17-/m1/s1
• InChIKey: DXOVUZJHQHUTTQ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-4-(2-phenylethyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-4-(2-phenylethyl)-1,2,3-triazole
• Synonyms: 1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-4-(2-phenylethyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.007746065
• LogD (pH = 7.4): 1.5322583
• Log P: 3.2715256
• Molar Refractivity: 97.2117 cm^3
• Polarizability: 33.000607 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -2.88
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6