3-{[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)amino}-1-phenylpropan-1-ol

• ChemBase ID: 569457
• Molecular Formular: C17H24ClN3O
• Molecular Mass: 321.84496
• Monoisotopic Mass: 321.16079008
• SMILES: c1(c(n(nc1CC)C)Cl)CN(CCC(c1ccccc1)O)C
• Canonical SMILES: CCc1nn(c(c1CN(CCC(c1ccccc1)O)C)Cl)C
• InChI: InChI=1S/C17H24ClN3O/c1-4-15-14(17(18)21(3)19-15)12-20(2)11-10-16(22)13-8-6-5-7-9-13/h5-9,16,22H,4,10-12H2,1-3H3
• InChIKey: LHNPDIOTSVAFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)amino}-1-phenylpropan-1-ol
• IUPAC Traditional name: 3-{[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl)amino}-1-phenylpropan-1-ol
• Synonyms: 3-[[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)amino]-1-phenylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9291843
• LogD (pH = 7.4): 2.428483
• Log P: 2.6475618
• Molar Refractivity: 102.9689 cm^3
• Polarizability: 35.341457 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -3.13
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7