2-{3,5-dimethyl-4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrazol-1-yl}-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 421286
• Molecular Formular: C20H22N8O
• Molecular Mass: 390.44168
• Monoisotopic Mass: 390.19165736
• SMILES: n1(nc(c(c1C)c1ccc(n2nccc2)cc1)C)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1nc(c(c1C)c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H22N8O/c1-4-28-22-12-18(25-28)23-19(29)13-27-15(3)20(14(2)24-27)16-6-8-17(9-7-16)26-11-5-10-21-26/h5-12H,4,13H2,1-3H3,(H,23,25,29)
• InChIKey: USZPQDGPQNBVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826641
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0794685
• LogD (pH = 7.4): 2.0806208
• Log P: 2.080792
• Molar Refractivity: 135.4565 cm^3
• Polarizability: 42.677494 Å^3
• Polar Surface Area: 95.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.73
• Polar Surface Area: 95.45 Å^2
• Rotatable Bonds: 6