(1S)-1-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-2-phenylethan-1-ol

• ChemBase ID: 342711
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: n1c(n(nc1C1CCCC1)CC)[C@H](Cc1ccccc1)O
• Canonical SMILES: CCn1nc(nc1[C@H](Cc1ccccc1)O)C1CCCC1
• InChI: InChI=1S/C17H23N3O/c1-2-20-17(15(21)12-13-8-4-3-5-9-13)18-16(19-20)14-10-6-7-11-14/h3-5,8-9,14-15,21H,2,6-7,10-12H2,1H3/t15-/m0/s1
• InChIKey: COAUDDBBQPZVTD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-2-phenylethan-1-ol
• IUPAC Traditional name: (1S)-1-(5-cyclopentyl-2-ethyl-1,2,4-triazol-3-yl)-2-phenylethanol
• Synonyms: (1S)-1-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.311386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.67101
• LogD (pH = 7.4): 3.6710215
• Log P: 3.6710222
• Molar Refractivity: 95.3655 cm^3
• Polarizability: 32.069817 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -3.88
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5