1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[1-(furan-2-yl)ethyl]-N-methylpiperidine-3-carboxamide

• ChemBase ID: 340940
• Molecular Formular: C28H33N5O4
• Molecular Mass: 503.59272
• Monoisotopic Mass: 503.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C(c2occc2)C)C)CCC1)CCn1nc(cc1C)C
• Canonical SMILES: O=C(N(C(c1ccco1)C)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C28H33N5O4/c1-18-16-19(2)33(29-18)14-13-32-27(35)22-9-5-10-23(25(22)28(32)36)31-12-6-8-21(17-31)26(34)30(4)20(3)24-11-7-15-37-24/h5,7,9-11,15-16,20-21H,6,8,12-14,17H2,1-4H3
• InChIKey: KJXBVSUDGZLGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[1-(furan-2-yl)ethyl]-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl}-N-[1-(furan-2-yl)ethyl]-N-methylpiperidine-3-carboxamide
• Synonyms: 1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[1-(2-furyl)ethyl]-N-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.653361
• LogD (pH = 7.4): 2.6563396
• Log P: 2.6563778
• Molar Refractivity: 152.6395 cm^3
• Polarizability: 52.42533 Å^3
• Polar Surface Area: 91.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.71
• LOG S: -7.0
• Polar Surface Area: 91.89 Å^2
• Rotatable Bonds: 7