3-ethyl-4-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 413424
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCn1ccnc1C
• InChI: InChI=1S/C13H19N5O/c1-4-11-9(2)12(17-16-11)13(19)15-6-8-18-7-5-14-10(18)3/h5,7H,4,6,8H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: ZYDTUHZSGQECGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-ethyl-4-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-ethyl-4-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.814777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36474955
• LogD (pH = 7.4): 0.40567628
• Log P: 0.64706635
• Molar Refractivity: 74.2388 cm^3
• Polarizability: 27.223036 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -3.94
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4