3-[ethyl({[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 417391
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S1(=O)(=O)CC(N(Cc2c(n3nccc3)ccc(c2)OC)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C17H23N3O3S/c1-3-19(15-7-10-24(21,22)13-15)12-14-11-16(23-2)5-6-17(14)20-9-4-8-18-20/h4-6,8-9,11,15H,3,7,10,12-13H2,1-2H3
• InChIKey: BXWWZAPUXNOVOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl({[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[ethyl({[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)ethyl[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.45209396
• LogD (pH = 7.4): 0.85573673
• Log P: 0.9796814
• Molar Refractivity: 94.7252 cm^3
• Polarizability: 37.77983 Å^3
• Polar Surface Area: 64.43 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: 1.28
• LOG S: -1.83
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6