2-chloro-N-{1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 852400
• Molecular Formular: C19H19ClN6O
• Molecular Mass: 382.84676
• Monoisotopic Mass: 382.13088694
• SMILES: c1(n(ncc1)C1CCN(c2ncccn2)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H19ClN6O/c20-16-5-2-1-4-15(16)18(27)24-17-6-11-23-26(17)14-7-12-25(13-8-14)19-21-9-3-10-22-19/h1-6,9-11,14H,7-8,12-13H2,(H,24,27)
• InChIKey: CBZYQEJTDIAHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-chloro-N-[1-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-5-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8572125
• LogD (pH = 7.4): 2.8594985
• Log P: 2.8595283
• Molar Refractivity: 117.1129 cm^3
• Polarizability: 39.00326 Å^3
• Polar Surface Area: 75.94 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: 2.76
• LOG S: -4.35
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4