(1R,2S)-1-(4-pentyl-1H-1,2,3-triazol-1-yl)-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 820260
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1(nnc(c1)CCCCC)[C@H]1[C@H](Cc2c1cccc2)O
• Canonical SMILES: CCCCCc1nnn(c1)[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C16H21N3O/c1-2-3-4-8-13-11-19(18-17-13)16-14-9-6-5-7-12(14)10-15(16)20/h5-7,9,11,15-16,20H,2-4,8,10H2,1H3/t15-,16+/m0/s1
• InChIKey: STMGIHOIPITUSP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-(4-pentyl-1H-1,2,3-triazol-1-yl)-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2S)-1-(4-pentyl-1,2,3-triazol-1-yl)-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2S)-1-(4-pentyl-1H-1,2,3-triazol-1-yl)indan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3796315
• LogD (pH = 7.4): 3.3796356
• Log P: 3.3796358
• Molar Refractivity: 89.8947 cm^3
• Polarizability: 30.233145 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: 3.24
• LOG S: -3.95
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5