2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methylpropan-1-ol

• ChemBase ID: 616465
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CNC(CO)(C)C
• Canonical SMILES: OCC(NCc1c[nH]nc1c1ccc(c(c1)C)C)(C)C
• InChI: InChI=1S/C16H23N3O/c1-11-5-6-13(7-12(11)2)15-14(9-18-19-15)8-17-16(3,4)10-20/h5-7,9,17,20H,8,10H2,1-4H3,(H,18,19)
• InChIKey: YFRFUESOBCUPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methylpropan-1-ol
• IUPAC Traditional name: 2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methylpropan-1-ol
• Synonyms: 2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328538
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.21470967
• LogD (pH = 7.4): 1.0922422
• Log P: 2.9027467
• Molar Refractivity: 83.1893 cm^3
• Polarizability: 33.003414 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.47
• LOG S: -2.33
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5