2-chloro-N-[1-(1-cyclopentylpiperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 347638
• Molecular Formular: C20H25ClN4O
• Molecular Mass: 372.8917
• Monoisotopic Mass: 372.17168912
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCCC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H25ClN4O/c21-18-8-4-3-7-17(18)20(26)23-19-9-12-22-25(19)16-10-13-24(14-11-16)15-5-1-2-6-15/h3-4,7-9,12,15-16H,1-2,5-6,10-11,13-14H2,(H,23,26)
• InChIKey: BONYQQHQONUCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(1-cyclopentylpiperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-(1-cyclopentylpiperidin-4-yl)pyrazol-3-yl]benzamide
• Synonyms: 2-chloro-N-[1-(1-cyclopentyl-4-piperidinyl)-1H-pyrazol-5-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14703472
• LogD (pH = 7.4): 1.3000336
• Log P: 3.5678344
• Molar Refractivity: 116.4173 cm^3
• Polarizability: 40.035187 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -5.39
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4