4-cyclopentyl-3-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 772690
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: n1(c(n[nH]c1=O)c1cc(c(cc1)O)OC)C1CCCC1
• Canonical SMILES: COc1cc(ccc1O)c1n[nH]c(=O)n1C1CCCC1
• InChI: InChI=1S/C14H17N3O3/c1-20-12-8-9(6-7-11(12)18)13-15-16-14(19)17(13)10-4-2-3-5-10/h6-8,10,18H,2-5H2,1H3,(H,16,19)
• InChIKey: NQWORDYDCQPBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-3-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-cyclopentyl-5-(4-hydroxy-3-methoxyphenyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-cyclopentyl-5-(4-hydroxy-3-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Log P: 2.4114573
• Molar Refractivity: 73.5901 cm^3
• Polarizability: 27.97977 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.469851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4114118
• LogD (pH = 7.4): 2.4078522

供应商提供(Chembridge)

• Log P: 2.53
• LOG S: -3.37
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2