4-[2-(dimethylamino)acetamido]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase ID: 333047
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: C(=O)(N(CCc1c[nH]nc1)C)c1ccc(NC(=O)CN(C)C)cc1
• Canonical SMILES: CN(CC(=O)Nc1ccc(cc1)C(=O)N(CCc1c[nH]nc1)C)C
• InChI: InChI=1S/C17H23N5O2/c1-21(2)12-16(23)20-15-6-4-14(5-7-15)17(24)22(3)9-8-13-10-18-19-11-13/h4-7,10-11H,8-9,12H2,1-3H3,(H,18,19)(H,20,23)
• InChIKey: ZJLHHVJNAZYGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)acetamido]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: 4-[2-(dimethylamino)acetamido]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• Synonyms: 4-[(N,N-dimethylglycyl)amino]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.9568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.91613156
• LogD (pH = 7.4): 0.5313268
• Log P: 0.7177654
• Molar Refractivity: 96.2768 cm^3
• Polarizability: 35.182156 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 0.1
• LOG S: -2.56