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

• ChemBase ID: 788687
• Molecular Formular: C27H29N5O4
• Molecular Mass: 487.55026
• Monoisotopic Mass: 487.22195443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc3c(OCO3)cc2)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H29N5O4/c1-18-14-19(2)32(28-18)13-12-31-26(33)21-4-3-5-22(25(21)27(31)34)30-10-8-29(9-11-30)16-20-6-7-23-24(15-20)36-17-35-23/h3-7,14-15H,8-13,16-17H2,1-2H3
• InChIKey: HLEIWEJGRQJUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.2391777
• LogD (pH = 7.4): 2.6261103
• Log P: 2.7804816
• Molar Refractivity: 147.8033 cm^3
• Polarizability: 50.961964 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.02
• LOG S: -4.86
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 6