N-(1-ethyl-1H-pyrazol-5-yl)-2-{4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 703054
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c1(n(ncc1)CC)NC(=O)Cn1ncc(c1)c1ccc(n2nccc2)cc1
• Canonical SMILES: CCn1nccc1NC(=O)Cn1ncc(c1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H19N7O/c1-2-25-18(8-10-21-25)23-19(27)14-24-13-16(12-22-24)15-4-6-17(7-5-15)26-11-3-9-20-26/h3-13H,2,14H2,1H3,(H,23,27)
• InChIKey: BVNCOIPEYSDSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-pyrazol-5-yl)-2-{4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-ethylpyrazol-3-yl)-2-{4-[4-(pyrazol-1-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-(1-ethyl-1H-pyrazol-5-yl)-2-{4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.055644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9202123
• LogD (pH = 7.4): 1.9203907
• Log P: 1.920394
• Molar Refractivity: 125.7265 cm^3
• Polarizability: 40.045006 Å^3
• Polar Surface Area: 82.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.83
• Polar Surface Area: 82.56 Å^2
• Rotatable Bonds: 6