(3R)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 825396
• Molecular Formular: C12H22N4O
• Molecular Mass: 238.32928
• Monoisotopic Mass: 238.17936134
• SMILES: c1(ncnn1CC)CN1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CCn1ncnc1CN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H22N4O/c1-5-16-10(13-9-14-16)6-15-7-11(2,3)12(4,17)8-15/h9,17H,5-8H2,1-4H3/t12-/m0/s1
• InChIKey: RPLNJDCTACYXTB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: (3R)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4-trimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9780763
• LogD (pH = 7.4): 0.4304161
• Log P: 0.59630907
• Molar Refractivity: 79.0102 cm^3
• Polarizability: 26.009317 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -0.7
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 3