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

• ChemBase ID: 731478
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: C1(c2nc(n[nH]2)CCc2ccccc2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H21N3O/c1-24-17-10-8-16(9-11-17)20(13-14-20)19-21-18(22-23-19)12-7-15-5-3-2-4-6-15/h2-6,8-11H,7,12-14H2,1H3,(H,21,22,23)
• InChIKey: QGSZRQKXCWOQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.629962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8498454
• LogD (pH = 7.4): 4.847623
• Log P: 4.850104
• Molar Refractivity: 106.2603 cm^3
• Polarizability: 36.20398 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.36
• LOG S: -5.25
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6