2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}propanamide

• ChemBase ID: 533448
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1(nc(cc1C)C)C(C(=O)NCc1ccc(C(=O)N2CCCC2)cc1)C
• Canonical SMILES: CC(n1nc(cc1C)C)C(=O)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-14-12-15(2)24(22-14)16(3)19(25)21-13-17-6-8-18(9-7-17)20(26)23-10-4-5-11-23/h6-9,12,16H,4-5,10-11,13H2,1-3H3,(H,21,25)
• InChIKey: ZFXXYUDHPDDPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}propanamide
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-(pyrrolidin-1-ylcarbonyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.965255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6214259
• LogD (pH = 7.4): 1.6237516
• Log P: 1.6237813
• Molar Refractivity: 113.0254 cm^3
• Polarizability: 38.297665 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.85
• LOG S: -2.51
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5