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

• ChemBase ID: 436562
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: n1(c2c(OC)cccc2)c(ncn1)CCCc1c[nH]nc1
• Canonical SMILES: COc1ccccc1n1ncnc1CCCc1c[nH]nc1
• InChI: InChI=1S/C15H17N5O/c1-21-14-7-3-2-6-13(14)20-15(16-11-19-20)8-4-5-12-9-17-18-10-12/h2-3,6-7,9-11H,4-5,8H2,1H3,(H,17,18)
• InChIKey: YYSPWZFVUBYUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.663466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.365104
• LogD (pH = 7.4): 2.365593
• Log P: 2.3655994
• Molar Refractivity: 82.109 cm^3
• Polarizability: 30.812237 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.16
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6