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

• ChemBase ID: 827199
• Molecular Formular: C19H17N5
• Molecular Mass: 315.37178
• Monoisotopic Mass: 315.14839557
• SMILES: n1c(c2cn(nc2)Cc2ccccc2)[nH]nc1Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1ncc(c1)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H17N5/c1-3-7-15(8-4-1)11-18-21-19(23-22-18)17-12-20-24(14-17)13-16-9-5-2-6-10-16/h1-10,12,14H,11,13H2,(H,21,22,23)
• InChIKey: KVELKXVJPMJCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.653132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.075256
• LogD (pH = 7.4): 4.052684
• Log P: 4.0755973
• Molar Refractivity: 116.8834 cm^3
• Polarizability: 36.067474 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.97
• LOG S: -4.89
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5