N-(3-methyl-1H-pyrazol-5-yl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase ID: 470347
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: c1(cc(n[nH]1)C)NC(=O)Cc1cn(cc1)C
• Canonical SMILES: O=C(Nc1[nH]nc(c1)C)Cc1ccn(c1)C
• InChI: InChI=1S/C11H14N4O/c1-8-5-10(14-13-8)12-11(16)6-9-3-4-15(2)7-9/h3-5,7H,6H2,1-2H3,(H2,12,13,14,16)
• InChIKey: WALIHEPQNNXKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-1H-pyrazol-5-yl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC Traditional name: N-(5-methyl-2H-pyrazol-3-yl)-2-(1-methylpyrrol-3-yl)acetamide
• Synonyms: N-(3-methyl-1H-pyrazol-5-yl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.346367
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8727514
• LogD (pH = 7.4): 0.8736846
• Log P: 0.87370133
• Molar Refractivity: 62.8306 cm^3
• Polarizability: 22.850845 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.92
• LOG S: -1.58
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 3