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

• ChemBase ID: 582293
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1c(n(nc1C1COCC1)Cc1cc(ccc1)C)c1c[nH]nc1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1c1c[nH]nc1)C1COCC1
• InChI: InChI=1S/C17H19N5O/c1-12-3-2-4-13(7-12)10-22-17(15-8-18-19-9-15)20-16(21-22)14-5-6-23-11-14/h2-4,7-9,14H,5-6,10-11H2,1H3,(H,18,19)
• InChIKey: LWDXWMLYMSOAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.619803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.799189
• LogD (pH = 7.4): 2.798979
• Log P: 2.7992392
• Molar Refractivity: 111.1984 cm^3
• Polarizability: 33.70633 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.47
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4