N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 738799
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19N3O3S/c20-16(17-10-14-5-8-23(21,22)12-14)15-4-1-3-13(9-15)11-19-7-2-6-18-19/h1-4,6-7,9,14H,5,8,10-12H2,(H,17,20)
• InChIKey: AYXNOOFPHOSBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09740398
• LogD (pH = 7.4): 0.09752595
• Log P: 0.09752751
• Molar Refractivity: 99.4973 cm^3
• Polarizability: 34.010685 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.55
• LOG S: -2.47
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 5