3-benzyl-5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 862786
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: n1(C(c2nc(n[nH]2)Cc2ccccc2)C)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C(c1[nH]nc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C16H19N5/c1-11-9-12(2)21(20-11)13(3)16-17-15(18-19-16)10-14-7-5-4-6-8-14/h4-9,13H,10H2,1-3H3,(H,17,18,19)
• InChIKey: IBZUXYLZFCWCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.411966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0693438
• LogD (pH = 7.4): 3.0332248
• Log P: 3.072389
• Molar Refractivity: 95.3439 cm^3
• Polarizability: 31.132847 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.21
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4