3-[(4-hydroxyphenyl)methyl]-4-[(1S)-1-phenylethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 650889
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)O)[C@H](c1ccccc1)C
• Canonical SMILES: Oc1ccc(cc1)Cc1n[nH]c(=O)n1[C@H](c1ccccc1)C
• InChI: InChI=1S/C17H17N3O2/c1-12(14-5-3-2-4-6-14)20-16(18-19-17(20)22)11-13-7-9-15(21)10-8-13/h2-10,12,21H,11H2,1H3,(H,19,22)/t12-/m0/s1
• InChIKey: VTZNGFAULDWKJN-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-hydroxyphenyl)methyl]-4-[(1S)-1-phenylethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[(4-hydroxyphenyl)methyl]-4-[(1S)-1-phenylethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-(4-hydroxybenzyl)-4-[(1S)-1-phenylethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.456525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.335593
• LogD (pH = 7.4): 3.331888
• Log P: 3.3356402
• Molar Refractivity: 83.7965 cm^3
• Polarizability: 32.07062 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: 3.03
• LOG S: -3.36
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4