4-(cyclohexylmethyl)-3-[hydroxy(phenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 746585
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1(c(n[nH]c1=O)C(c1ccccc1)O)CC1CCCCC1
• Canonical SMILES: OC(c1n[nH]c(=O)n1CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C16H21N3O2/c20-14(13-9-5-2-6-10-13)15-17-18-16(21)19(15)11-12-7-3-1-4-8-12/h2,5-6,9-10,12,14,20H,1,3-4,7-8,11H2,(H,18,21)
• InChIKey: OCOMZSYPQFWWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexylmethyl)-3-[hydroxy(phenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(cyclohexylmethyl)-5-[hydroxy(phenyl)methyl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-(cyclohexylmethyl)-5-[hydroxy(phenyl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.48359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8972406
• LogD (pH = 7.4): 2.8939836
• Log P: 2.8972824
• Molar Refractivity: 79.8674 cm^3
• Polarizability: 30.975657 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.74
• LOG S: -3.64
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4