3-cyclopropyl-5-[3-(3-methylphenyl)-1H-pyrazol-4-yl]-1H-1,2,4-triazole

• ChemBase ID: 602739
• Molecular Formular: C15H15N5
• Molecular Mass: 265.3131
• Monoisotopic Mass: 265.13274551
• SMILES: c1(c2nc(n[nH]2)C2CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H15N5/c1-9-3-2-4-11(7-9)13-12(8-16-18-13)15-17-14(19-20-15)10-5-6-10/h2-4,7-8,10H,5-6H2,1H3,(H,16,18)(H,17,19,20)
• InChIKey: CMMHMTXHQNTPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[3-(3-methylphenyl)-1H-pyrazol-4-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-[3-(3-methylphenyl)-1H-pyrazol-4-yl]-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-[3-(3-methylphenyl)-1H-pyrazol-4-yl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6626625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7667675
• LogD (pH = 7.4): 3.744694
• Log P: 3.7671235
• Molar Refractivity: 89.5375 cm^3
• Polarizability: 30.79616 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.28
• LOG S: -3.08
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3