3-cyclopropyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 584033
• Molecular Formular: C15H15N5
• Molecular Mass: 265.3131
• Monoisotopic Mass: 265.13274551
• SMILES: n1c(n[nH]c1c1cc(Cn2nccc2)ccc1)C1CC1
• Canonical SMILES: c1cc(Cn2cccn2)cc(c1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H15N5/c1-3-11(10-20-8-2-7-16-20)9-13(4-1)15-17-14(18-19-15)12-5-6-12/h1-4,7-9,12H,5-6,10H2,(H,17,18,19)
• InChIKey: JBDFZVJJCMUSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.300591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9838111
• LogD (pH = 7.4): 2.9347763
• Log P: 2.984677
• Molar Refractivity: 99.5607 cm^3
• Polarizability: 29.396837 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: 1.25
• LOG S: -2.2
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4