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

• ChemBase ID: 313793
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: c1(nnn(c1)C[C@@H]1N(CCC1)CC)c1ncc[nH]1
• Canonical SMILES: CCN1CCC[C@@H]1Cn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C12H18N6/c1-2-17-7-3-4-10(17)8-18-9-11(15-16-18)12-13-5-6-14-12/h5-6,9-10H,2-4,7-8H2,1H3,(H,13,14)/t10-/m1/s1
• InChIKey: ZJLCKZMGCPSPLV-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.979054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.307541
• LogD (pH = 7.4): -0.92863375
• Log P: 0.9925621
• Molar Refractivity: 90.9817 cm^3
• Polarizability: 26.964655 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -1.51
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4