5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 501347
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-26-16-9-5-8-15(12-16)19-17(13-21-24-19)20-22-18(23-25-20)11-10-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,21,24)(H,22,23,25)
• InChIKey: NCJWTRBRNMZVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.767351
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5820985
• LogD (pH = 7.4): 4.5646644
• Log P: 4.5823917
• Molar Refractivity: 112.8832 cm^3
• Polarizability: 39.962784 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.79
• LOG S: -4.95
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6