2-(1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethan-1-ol

• ChemBase ID: 568560
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: n1(ncc(c1)CN1C(CCO)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: OCCC1CCCN1Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClN3O/c17-14-3-1-4-16(9-14)20-12-13(10-18-20)11-19-7-2-5-15(19)6-8-21/h1,3-4,9-10,12,15,21H,2,5-8,11H2
• InChIKey: CFDMWLPMKPQLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethanol
• Synonyms: 2-(1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5650156
• LogD (pH = 7.4): 1.1485742
• Log P: 2.439928
• Molar Refractivity: 86.1361 cm^3
• Polarizability: 33.57173 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -2.13
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5