3-{benzyl[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-2-methylpropan-1-ol

• ChemBase ID: 373554
• Molecular Formular: C17H24ClN3O
• Molecular Mass: 321.84496
• Monoisotopic Mass: 321.16079008
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(Cc1c(C)nn(c1Cl)C)Cc1ccccc1)C
• InChI: InChI=1S/C17H24ClN3O/c1-13(12-22)9-21(10-15-7-5-4-6-8-15)11-16-14(2)19-20(3)17(16)18/h4-8,13,22H,9-12H2,1-3H3
• InChIKey: KMYPTBHSQRRBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{benzyl[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-2-methylpropan-1-ol
• IUPAC Traditional name: 3-{benzyl[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino}-2-methylpropan-1-ol
• Synonyms: 3-{benzyl[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-2-methylpropan-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -3.24
• Polar Surface Area: 41.29 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.440261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47238103
• LogD (pH = 7.4): 2.0659635
• Log P: 2.3665826
• Molar Refractivity: 103.0882 cm^3
• Polarizability: 35.34394 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7