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

• ChemBase ID: 340611
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: c1(n2c(nnc2)CCc2ccccc2)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1CCc1ccccc1)C
• InChI: InChI=1S/C15H17N5/c1-12-10-15(19(2)18-12)20-11-16-17-14(20)9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: NYOBZWPVWZRKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8168731
• LogD (pH = 7.4): 1.8263313
• Log P: 1.8264531
• Molar Refractivity: 100.7344 cm^3
• Polarizability: 29.302654 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -3.01
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4