(2-{3-[3-(4-methanesulfonylphenyl)phenyl]-1H-pyrazol-1-yl}ethyl)dimethylamine

• ChemBase ID: 655230
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: S(=O)(=O)(c1ccc(c2cc(c3nn(cc3)CCN(C)C)ccc2)cc1)C
• Canonical SMILES: CN(CCn1ccc(n1)c1cccc(c1)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H23N3O2S/c1-22(2)13-14-23-12-11-20(21-23)18-6-4-5-17(15-18)16-7-9-19(10-8-16)26(3,24)25/h4-12,15H,13-14H2,1-3H3
• InChIKey: DNBAZIUFNVFLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{3-[3-(4-methanesulfonylphenyl)phenyl]-1H-pyrazol-1-yl}ethyl)dimethylamine
• IUPAC Traditional name: (2-{3-[3-(4-methanesulfonylphenyl)phenyl]pyrazol-1-yl}ethyl)dimethylamine
• Synonyms: N,N-dimethyl-2-{3-[4'-(methylsulfonyl)-3-biphenylyl]-1H-pyrazol-1-yl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698496
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.086115085
• LogD (pH = 7.4): 1.6188418
• Log P: 2.94036
• Molar Refractivity: 116.8845 cm^3
• Polarizability: 43.881268 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -3.33
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6