4-[4-(naphthalen-1-yl)-4H-1,2,4-triazol-3-yl]phenol

• ChemBase ID: 373365
• Molecular Formular: C18H13N3O
• Molecular Mass: 287.31532
• Monoisotopic Mass: 287.10586205
• SMILES: n1(c(nnc1)c1ccc(cc1)O)c1c2c(ccc1)cccc2
• Canonical SMILES: Oc1ccc(cc1)c1nncn1c1cccc2c1cccc2
• InChI: InChI=1S/C18H13N3O/c22-15-10-8-14(9-11-15)18-20-19-12-21(18)17-7-3-5-13-4-1-2-6-16(13)17/h1-12,22H
• InChIKey: RDTJLXMBLVNTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(naphthalen-1-yl)-4H-1,2,4-triazol-3-yl]phenol
• IUPAC Traditional name: 4-[4-(naphthalen-1-yl)-1,2,4-triazol-3-yl]phenol
• Synonyms: 4-[4-(1-naphthyl)-4H-1,2,4-triazol-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.411281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4864123
• LogD (pH = 7.4): 3.4824538
• Log P: 3.4866402
• Molar Refractivity: 107.7553 cm^3
• Polarizability: 35.02491 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.63
• LOG S: -4.67
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2