2-{1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 760851
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1CCC(c2c(cn[nH]2)CC)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CCC(CC1)c1[nH]ncc1CC
• InChI: InChI=1S/C22H28N4O2/c1-3-15-13-23-24-20(15)16-9-11-25(12-10-16)22(28)19(4-2)26-14-17-7-5-6-8-18(17)21(26)27/h5-8,13,16,19H,3-4,9-12,14H2,1-2H3,(H,23,24)
• InChIKey: AWQZTRNYHWWBOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl}-3H-isoindol-1-one
• Synonyms: 2-(1-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}propyl)isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.964785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.607418
• LogD (pH = 7.4): 2.607554
• Log P: 2.6075556
• Molar Refractivity: 110.2722 cm^3
• Polarizability: 41.331158 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -4.06
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5