2-{5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 769453
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H17N5O/c25-17-9-5-4-8-14(17)15-12-16(22-21-15)19-20-18(23-24-19)11-10-13-6-2-1-3-7-13/h1-9,12,25H,10-11H2,(H,21,22)(H,20,23,24)
• InChIKey: PECDPWWVHPBNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 2-{5-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}phenol
• Synonyms: 2-{5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5909615
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.371194
• LogD (pH = 7.4): 4.162442
• Log P: 4.374653
• Molar Refractivity: 108.2784 cm^3
• Polarizability: 38.036953 Å^3
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.67
• LOG S: -3.32
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 5