2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 623040
• Molecular Formular: C24H27N5O2S
• Molecular Mass: 449.56848
• Monoisotopic Mass: 449.18854613
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cscc2)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C24H27N5O2S/c1-17-14-18(2)29(25-17)12-11-28-23(30)20-4-3-5-21(22(20)24(28)31)27-9-7-26(8-10-27)15-19-6-13-32-16-19/h3-6,13-14,16H,7-12,15H2,1-2H3
• InChIKey: BKTBSKHDYKZZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
• Synonyms: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(3-thienylmethyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0133505
• LogD (pH = 7.4): 2.6226974
• Log P: 2.93769
• Molar Refractivity: 139.1422 cm^3
• Polarizability: 47.142815 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.56
• LOG S: -4.98
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 6