2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase ID: 480018
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCc1n[nH]c(c1)C)ccc2)CCc1ncn(c1)C
• Canonical SMILES: Cc1[nH]nc(c1)CNC(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C20H22N6O2/c1-13-8-15(24-23-13)9-21-19(27)16-4-3-5-17-18(16)11-26(20(17)28)7-6-14-10-25(2)12-22-14/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,21,27)(H,23,24)
• InChIKey: UEFPVFQGMOXXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC Traditional name: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[2-(1-methylimidazol-4-yl)ethyl]-1-oxo-3H-isoindole-4-carboxamide
• Synonyms: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-oxoisoindoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.167229
• LogD (pH = 7.4): 0.51701456
• Log P: 0.554636
• Molar Refractivity: 107.0283 cm^3
• Polarizability: 38.987495 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.47
• LOG S: -2.87
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6