4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-(pyridin-2-yl)butyl]benzamide

• ChemBase ID: 477808
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCCc2ncccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C21H24N4O/c1-16-15-17(2)25(24-16)20-11-9-18(10-12-20)21(26)23-14-6-4-8-19-7-3-5-13-22-19/h3,5,7,9-13,15H,4,6,8,14H2,1-2H3,(H,23,26)
• InChIKey: TYQYGVCQEKFYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-(pyridin-2-yl)butyl]benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[4-(pyridin-2-yl)butyl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-(2-pyridinyl)butyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6888993
• LogD (pH = 7.4): 3.016294
• Log P: 3.0228274
• Molar Refractivity: 104.1249 cm^3
• Polarizability: 39.756466 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -3.23
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7