(3E)-1-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pent-3-en-1-one

• ChemBase ID: 504237
• Molecular Formular: C19H22ClN3O
• Molecular Mass: 343.85048
• Monoisotopic Mass: 343.14514002
• SMILES: c1(n[nH]c(c1)C1CCN(C(=O)C/C=C/C)CC1)c1c(Cl)cccc1
• Canonical SMILES: C/C=C/CC(=O)N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl
• InChI: InChI=1S/C19H22ClN3O/c1-2-3-8-19(24)23-11-9-14(10-12-23)17-13-18(22-21-17)15-6-4-5-7-16(15)20/h2-7,13-14H,8-12H2,1H3,(H,21,22)/b3-2+
• InChIKey: CGQRUDAMGKBFRZ-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pent-3-en-1-one
• IUPAC Traditional name: (3E)-1-{4-[5-(2-chlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pent-3-en-1-one
• Synonyms: 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(3E)-pent-3-enoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.303832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6992762
• LogD (pH = 7.4): 3.6993551
• Log P: 3.6993563
• Molar Refractivity: 99.2013 cm^3
• Polarizability: 38.617573 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.11
• LOG S: -5.22
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4