1-(2,3-dihydro-1H-inden-2-yl)-3-(oxolan-3-yl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 730861
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c1(n(nc(n1)C1COCC1)C1Cc2c(C1)cccc2)c1[nH]ccc1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)c1ccc[nH]1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H20N4O/c1-2-5-14-11-16(10-13(14)4-1)23-19(17-6-3-8-20-17)21-18(22-23)15-7-9-24-12-15/h1-6,8,15-16,20H,7,9-12H2
• InChIKey: AHDOMKPAAHSURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-3-(oxolan-3-yl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-3-(oxolan-3-yl)-5-(1H-pyrrol-2-yl)-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-5-(1H-pyrrol-2-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.704394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.258697
• LogD (pH = 7.4): 3.2587183
• Log P: 3.2587185
• Molar Refractivity: 114.8409 cm^3
• Polarizability: 35.626755 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -3.31
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3