2-(1-{1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}propyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 498967
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: N1(C(=O)c2c(C1)cccc2)C(c1n(ncn1)Cc1cc(ccc1)C)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)c1ncnn1Cc1cccc(c1)C
• InChI: InChI=1S/C21H22N4O/c1-3-19(24-13-17-9-4-5-10-18(17)21(24)26)20-22-14-23-25(20)12-16-8-6-7-15(2)11-16/h4-11,14,19H,3,12-13H2,1-2H3
• InChIKey: YIILLLCCSPCNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}propyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-(1-{2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl}propyl)-3H-isoindol-1-one
• Synonyms: 2-{1-[1-(3-methylbenzyl)-1H-1,2,4-triazol-5-yl]propyl}isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.257248
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.890592
• LogD (pH = 7.4): 3.8906262
• Log P: 3.8906267
• Molar Refractivity: 114.1732 cm^3
• Polarizability: 38.42839 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.76
• LOG S: -4.08
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5