2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase ID: 734662
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: n1(c(cc(n1)C)N)CC(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C13H20N6O/c1-4-10(13-15-6-9(3)16-13)17-12(20)7-19-11(14)5-8(2)18-19/h5-6,10H,4,7,14H2,1-3H3,(H,15,16)(H,17,20)
• InChIKey: HVEBRZZGARITSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide
• Synonyms: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.605607
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.01387
• LogD (pH = 7.4): -0.42731395
• Log P: -0.4106158
• Molar Refractivity: 86.8139 cm^3
• Polarizability: 28.649971 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.08
• LOG S: -2.59
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5