N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase ID: 849641
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CCCCN1C(=O)c2c(C1)cccc2
• Canonical SMILES: O=C(NCc1c(C)[nH]nc1C)CCCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-13-17(14(2)22-21-13)11-20-18(24)9-5-6-10-23-12-15-7-3-4-8-16(15)19(23)25/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: FRHKTYBUMZKFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(1-oxo-3H-isoindol-2-yl)pentanamide
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2441858
• LogD (pH = 7.4): 1.2469778
• Log P: 1.2470136
• Molar Refractivity: 98.3845 cm^3
• Polarizability: 36.456795 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.77
• LOG S: -2.34
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7