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

• ChemBase ID: 628673
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1(c(nc(n1)C(C)C)CC1NC(=O)c2c1cccc2)c1c(cncc1)C
• Canonical SMILES: CC(c1nc(n(n1)c1ccncc1C)CC1NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H21N5O/c1-12(2)19-23-18(25(24-19)17-8-9-21-11-13(17)3)10-16-14-6-4-5-7-15(14)20(26)22-16/h4-9,11-12,16H,10H2,1-3H3,(H,22,26)
• InChIKey: SGVVROAGDKAHLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.338152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2098584
• LogD (pH = 7.4): 2.7562943
• Log P: 3.2029681
• Molar Refractivity: 101.1428 cm^3
• Polarizability: 38.204777 Å^3
• Polar Surface Area: 72.7 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: 2.56
• LOG S: -3.92
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4