(3R,5S)-5-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-ol

• ChemBase ID: 835544
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(n(nc(n1)C)C1CCCCC1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)c1nc(nn1C1CCCCC1)C
• InChI: InChI=1S/C13H22N4O/c1-9-15-13(12-7-11(18)8-14-12)17(16-9)10-5-3-2-4-6-10/h10-12,14,18H,2-8H2,1H3/t11-,12+/m1/s1
• InChIKey: WGZSTMJGJIRWMM-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol
• Synonyms: (3R,5S)-5-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.828864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3651798
• LogD (pH = 7.4): 0.37689084
• Log P: 1.0150756
• Molar Refractivity: 80.9533 cm^3
• Polarizability: 27.045715 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.15
• LOG S: -0.15
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2