N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase ID: 704821
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: C(=O)(c1[nH]ccc1)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]ccc1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H16N4O/c1-19(16(21)15-7-3-8-17-15)12-13-5-2-6-14(11-13)20-10-4-9-18-20/h2-11,17H,12H2,1H3
• InChIKey: MXZYDJGHWIWREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1H-pyrrole-2-carboxamide
• Synonyms: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.758864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.081358
• LogD (pH = 7.4): 2.0814142
• Log P: 2.0814152
• Molar Refractivity: 82.5404 cm^3
• Polarizability: 31.224552 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.27
• LOG S: -2.79
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4