2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 530477
• Molecular Formular: C25H31N5O3
• Molecular Mass: 449.54534
• Monoisotopic Mass: 449.24268988
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCC2)CCC1)Cc1c(n(nc1)C)C
• Canonical SMILES: O=C(N1CCCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnn(c1C)C
• InChI: InChI=1S/C25H31N5O3/c1-17-19(14-26-27(17)2)16-30-24(32)20-9-6-10-21(22(20)25(30)33)29-13-7-8-18(15-29)23(31)28-11-4-3-5-12-28/h6,9-10,14,18H,3-5,7-8,11-13,15-16H2,1-2H3
• InChIKey: ODYYUPSJKXKORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• Synonyms: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(1-piperidinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0965555
• LogD (pH = 7.4): 2.0968277
• Log P: 2.0968313
• Molar Refractivity: 139.2913 cm^3
• Polarizability: 47.071285 Å^3
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.02
• LOG S: -4.73
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 4