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

• ChemBase ID: 502288
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: n1n(c(cc1C)C)CCCc1n(ncn1)CCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCc1ncnn1CCc1ccccc1
• InChI: InChI=1S/C18H23N5/c1-15-13-16(2)22(21-15)11-6-9-18-19-14-20-23(18)12-10-17-7-4-3-5-8-17/h3-5,7-8,13-14H,6,9-12H2,1-2H3
• InChIKey: LAAXQQUTSSSIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.805989
• LogD (pH = 7.4): 2.8097773
• Log P: 2.8098257
• Molar Refractivity: 115.5417 cm^3
• Polarizability: 34.664112 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -4.0
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 7