N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-acetamido-N-methylbenzamide

• ChemBase ID: 658477
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(c(n(nc1)C)C)CN(C(=O)c1cc(NC(=O)C)ccc1)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C16H20N4O2/c1-11-14(9-17-20(11)4)10-19(3)16(22)13-6-5-7-15(8-13)18-12(2)21/h5-9H,10H2,1-4H3,(H,18,21)
• InChIKey: LSCRRBYNFJIFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-acetamido-N-methylbenzamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-acetamido-N-methylbenzamide
• Synonyms: 3-(acetylamino)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9881315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86060435
• LogD (pH = 7.4): 0.86084
• Log P: 0.8608431
• Molar Refractivity: 98.4585 cm^3
• Polarizability: 31.657578 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.17
• LOG S: -2.56
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4