1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 653205
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(nc(nn1c1cc2c(cc1)CCC2)C1CCOCC1)c1c[nH]nc1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)c1c[nH]nc1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H21N5O/c1-2-13-4-5-17(10-15(13)3-1)24-19(16-11-20-21-12-16)22-18(23-24)14-6-8-25-9-7-14/h4-5,10-12,14H,1-3,6-9H2,(H,20,21)
• InChIKey: IXYOUCPZEYQKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1H-inden-5-yl)-5-(1H-pyrazol-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.332311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4488394
• LogD (pH = 7.4): 3.4483821
• Log P: 3.4488854
• Molar Refractivity: 108.6391 cm^3
• Polarizability: 37.33821 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -4.91
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3