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

• ChemBase ID: 627407
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1(c2nc(n[nH]2)Cc2ccccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1[nH]nc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C16H19N5/c1-3-9-21-11-14(12(2)20-21)16-17-15(18-19-16)10-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,17,18,19)
• InChIKey: UGEIDOFNHKGXQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.626674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3929183
• LogD (pH = 7.4): 3.369164
• Log P: 3.3934772
• Molar Refractivity: 106.1349 cm^3
• Polarizability: 31.90349 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: 3.0
• LOG S: -3.81
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5