(1S,2S,4R)-4-(3-benzyl-1H-1,2,4-triazol-5-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 723791
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: [C@@]12(c3nc(n[nH]3)Cc3ccccc3)C([C@@]([C@H](C1)O)(CC2)C)(C)C
• Canonical SMILES: O[C@H]1C[C@]2(C([C@]1(C)CC2)(C)C)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-17(2)18(3)9-10-19(17,12-14(18)23)16-20-15(21-22-16)11-13-7-5-4-6-8-13/h4-8,14,23H,9-12H2,1-3H3,(H,20,21,22)/t14-,18+,19-/m0/s1
• InChIKey: XYUPFYAONZZBHV-KYNGSXCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R)-4-(3-benzyl-1H-1,2,4-triazol-5-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: (1S,2S,4R)-4-(5-benzyl-2H-1,2,4-triazol-3-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• Synonyms: (1S*,2S*,4R*)-4-(3-benzyl-1H-1,2,4-triazol-5-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.25746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9793203
• LogD (pH = 7.4): 3.9738379
• Log P: 3.9796603
• Molar Refractivity: 91.5694 cm^3
• Polarizability: 35.104336 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.17
• LOG S: -4.18
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3