4-[3-(oxan-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol

• ChemBase ID: 792028
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: n1c(n(nc1C1CCOCC1)CCc1ccccc1)C1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CCC(CC1)c1nc(nn1CCc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C21H29N3O2/c25-19-8-6-18(7-9-19)21-22-20(17-11-14-26-15-12-17)23-24(21)13-10-16-4-2-1-3-5-16/h1-5,17-19,25H,6-15H2/t18?,19-
• InChIKey: BGEJQIACDCICLI-HSNGWXBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(oxan-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol
• IUPAC Traditional name: 4-[5-(oxan-4-yl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
• Synonyms: trans-4-[1-(2-phenylethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.259763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.329794
• LogD (pH = 7.4): 3.3301096
• Log P: 3.3301136
• Molar Refractivity: 114.1906 cm^3
• Polarizability: 39.3246 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.8
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 5