N-{1-[(2-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-propoxypiperidine-1-carboxamide

• ChemBase ID: 626272
• Molecular Formular: C19H25ClN4O2
• Molecular Mass: 376.8804
• Monoisotopic Mass: 376.16660374
• SMILES: c1(NC(=O)N2CC(OCCC)CCC2)n(ncc1)Cc1c(Cl)cccc1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1ccnn1Cc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-2-12-26-16-7-5-11-23(14-16)19(25)22-18-9-10-21-24(18)13-15-6-3-4-8-17(15)20/h3-4,6,8-10,16H,2,5,7,11-14H2,1H3,(H,22,25)
• InChIKey: KFKRXKFWFQQRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-propoxypiperidine-1-carboxamide
• IUPAC Traditional name: N-{2-[(2-chlorophenyl)methyl]pyrazol-3-yl}-3-propoxypiperidine-1-carboxamide
• Synonyms: N-[1-(2-chlorobenzyl)-1H-pyrazol-5-yl]-3-propoxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4682908
• LogD (pH = 7.4): 3.4683497
• Log P: 3.4683511
• Molar Refractivity: 114.4925 cm^3
• Polarizability: 39.252914 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.4
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6