4-(cyclohexylmethyl)-3-[1-(propan-2-yloxy)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 320380
• Molecular Formular: C14H25N3O2
• Molecular Mass: 267.3672
• Monoisotopic Mass: 267.19467706
• SMILES: n1(c(n[nH]c1=O)C(OC(C)C)C)CC1CCCCC1
• Canonical SMILES: CC(c1n[nH]c(=O)n1CC1CCCCC1)OC(C)C
• InChI: InChI=1S/C14H25N3O2/c1-10(2)19-11(3)13-15-16-14(18)17(13)9-12-7-5-4-6-8-12/h10-12H,4-9H2,1-3H3,(H,16,18)
• InChIKey: LIMYVLOKWHKANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexylmethyl)-3-[1-(propan-2-yloxy)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(cyclohexylmethyl)-5-(1-isopropoxyethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(cyclohexylmethyl)-5-(1-isopropoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.623803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9460964
• LogD (pH = 7.4): 2.9437351
• Log P: 2.9461267
• Molar Refractivity: 73.922 cm^3
• Polarizability: 28.835161 Å^3
• Polar Surface Area: 53.93 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: 3.36
• LOG S: -4.02
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5