[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(4-methanesulfonylphenyl)methyl]methylamine

• ChemBase ID: 321116
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1ccc(S(=O)(=O)C)cc1)C)C
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H23N3O2S/c1-11-16(12(2)18-17-11)13(3)19(4)10-14-6-8-15(9-7-14)22(5,20)21/h6-9,13H,10H2,1-5H3,(H,17,18)
• InChIKey: QKCPBJZSPXDSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(4-methanesulfonylphenyl)methyl]methylamine
• IUPAC Traditional name: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(4-methanesulfonylphenyl)methyl]methylamine
• Synonyms: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[4-(methylsulfonyl)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.016439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5412353
• LogD (pH = 7.4): 1.485552
• Log P: 1.5311147
• Molar Refractivity: 91.0643 cm^3
• Polarizability: 35.115803 Å^3
• Polar Surface Area: 66.06 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: 0.95
• LOG S: -1.35
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5