(3R,5S)-5-[1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol

• ChemBase ID: 332594
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: n1(c(ncn1)[C@H]1NC[C@@H](C1)O)c1c2c(ccc1)CCC2
• Canonical SMILES: O[C@H]1CN[C@@H](C1)c1ncnn1c1cccc2c1CCC2
• InChI: InChI=1S/C15H18N4O/c20-11-7-13(16-8-11)15-17-9-18-19(15)14-6-2-4-10-3-1-5-12(10)14/h2,4,6,9,11,13,16,20H,1,3,5,7-8H2/t11-,13+/m1/s1
• InChIKey: CFHAAADTHMILBW-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5S)-5-[2-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
• Synonyms: (3R,5S)-5-[1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.828845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9694846
• LogD (pH = 7.4): 0.764258
• Log P: 1.4818016
• Molar Refractivity: 77.6542 cm^3
• Polarizability: 29.940065 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: 1.15
• LOG S: -1.15
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2