5-(1-cyclopropyl-1H-pyrrol-2-yl)-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 577162
• Molecular Formular: C17H18N4
• Molecular Mass: 278.35162
• Monoisotopic Mass: 278.1531466
• SMILES: c1(c2n(C3CC3)ccc2)n(ncn1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1ncnc1c1cccn1C1CC1
• InChI: InChI=1S/C17H18N4/c1-13-4-6-14(7-5-13)11-21-17(18-12-19-21)16-3-2-10-20(16)15-8-9-15/h2-7,10,12,15H,8-9,11H2,1H3
• InChIKey: SPBVQVUHHFRTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclopropyl-1H-pyrrol-2-yl)-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(1-cyclopropylpyrrol-2-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazole
• Synonyms: 5-(1-cyclopropyl-1H-pyrrol-2-yl)-1-(4-methylbenzyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6663387
• LogD (pH = 7.4): 3.6663764
• Log P: 3.6663768
• Molar Refractivity: 105.6351 cm^3
• Polarizability: 32.07352 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.7
• LOG S: -3.54
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4