3-ethynyl-N-(3-methyl-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 431572
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c1(NC(=O)c2cc(C#C)ccc2)cc(n[nH]1)C
• Canonical SMILES: C#Cc1cccc(c1)C(=O)Nc1[nH]nc(c1)C
• InChI: InChI=1S/C13H11N3O/c1-3-10-5-4-6-11(8-10)13(17)14-12-7-9(2)15-16-12/h1,4-8H,2H3,(H2,14,15,16,17)
• InChIKey: IBGXZXBHWNTROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-N-(3-methyl-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 3-ethynyl-N-(5-methyl-2H-pyrazol-3-yl)benzamide
• Synonyms: 3-ethynyl-N-(3-methyl-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.246539
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7399086
• LogD (pH = 7.4): 1.7407937
• Log P: 1.7408111
• Molar Refractivity: 64.296 cm^3
• Polarizability: 24.081528 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.07
• LOG S: -2.61
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3