4-(2,3-dihydro-1H-isoindol-2-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide

• ChemBase ID: 432988
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1c(n[nH]c1CNC(=O)CCCN1Cc2c(C1)cccc2)c1ccccc1
• Canonical SMILES: O=C(NCc1[nH]nc(n1)c1ccccc1)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O/c27-20(11-6-12-26-14-17-9-4-5-10-18(17)15-26)22-13-19-23-21(25-24-19)16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2,(H,22,27)(H,23,24,25)
• InChIKey: XKMRIUDRVBULFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-isoindol-2-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide
• IUPAC Traditional name: 4-(1,3-dihydroisoindol-2-yl)-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]butanamide
• Synonyms: 4-(1,3-dihydro-2H-isoindol-2-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.782907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42924866
• LogD (pH = 7.4): 2.1322513
• Log P: 2.3815336
• Molar Refractivity: 117.6254 cm^3
• Polarizability: 41.020027 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -3.86
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7