3-(2-methylpropyl)-5-[3-(1H-pyrazol-4-yl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 466763
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: n1c([nH]nc1CC(C)C)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: CC(Cc1n[nH]c(n1)c1cccc(c1)c1c[nH]nc1)C
• InChI: InChI=1S/C15H17N5/c1-10(2)6-14-18-15(20-19-14)12-5-3-4-11(7-12)13-8-16-17-9-13/h3-5,7-10H,6H2,1-2H3,(H,16,17)(H,18,19,20)
• InChIKey: CHIGTBDLIDSUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.514026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.541567
• LogD (pH = 7.4): 3.5109036
• Log P: 3.5421462
• Molar Refractivity: 91.2456 cm^3
• Polarizability: 31.601753 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: 3.53
• LOG S: -4.16
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4