N-[(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase ID: 655591
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(CNC(=O)C)CC2)ccc1
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H26N4O/c1-14-9-15(2)23(21-14)19-6-4-5-17(10-19)12-22-8-7-18(13-22)11-20-16(3)24/h4-6,9-10,18H,7-8,11-13H2,1-3H3,(H,20,24)
• InChIKey: SRWRKPZSQZPIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• Synonyms: N-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.674046 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.920131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7756858
• LogD (pH = 7.4): -0.17472894
• Log P: 1.4190058
• Molar Refractivity: 97.6474 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -2.97