5-(4-chloro-1H-pyrazol-3-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 737688
• Molecular Formular: C13H12ClN5
• Molecular Mass: 273.72088
• Monoisotopic Mass: 273.07812309
• SMILES: c1(c2c(c[nH]n2)Cl)nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Clc1c[nH]nc1c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C13H12ClN5/c14-10-8-15-18-12(10)13-16-11(17-19-13)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,18)(H,16,17,19)
• InChIKey: HZTYKHCZTBMJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.043016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6844966
• LogD (pH = 7.4): 3.599457
• Log P: 3.6857097
• Molar Refractivity: 86.0886 cm^3
• Polarizability: 28.38182 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.19
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4