N-(1-ethyl-1H-pyrazol-5-yl)-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 400885
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(NC(=O)c2cc(CN3C(c4ncccc4)CCC3)ccc2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1NC(=O)c1cccc(c1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C22H25N5O/c1-2-27-21(11-13-24-27)25-22(28)18-8-5-7-17(15-18)16-26-14-6-10-20(26)19-9-3-4-12-23-19/h3-5,7-9,11-13,15,20H,2,6,10,14,16H2,1H3,(H,25,28)
• InChIKey: YJITWZKBUXLWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-pyrazol-5-yl)-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(2-ethylpyrazol-3-yl)-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(1-ethyl-1H-pyrazol-5-yl)-3-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5022166
• LogD (pH = 7.4): 2.9172065
• Log P: 3.0865128
• Molar Refractivity: 122.2593 cm^3
• Polarizability: 42.044827 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -2.71
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6