3-(4-methyl-1H-pyrazol-1-yl)-N-(propan-2-yl)benzamide

• ChemBase ID: 498113
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: n1(ncc(c1)C)c1cc(C(=O)NC(C)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)n1ncc(c1)C)C
• InChI: InChI=1S/C14H17N3O/c1-10(2)16-14(18)12-5-4-6-13(7-12)17-9-11(3)8-15-17/h4-10H,1-3H3,(H,16,18)
• InChIKey: GLNKOSJVCROWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-pyrazol-1-yl)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: N-isopropyl-3-(4-methylpyrazol-1-yl)benzamide
• Synonyms: N-isopropyl-3-(4-methyl-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.27231
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4201322
• LogD (pH = 7.4): 2.4201844
• Log P: 2.420185
• Molar Refractivity: 72.6034 cm^3
• Polarizability: 27.527597 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.55
• LOG S: -3.15
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3