2-{3-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 691779
• Molecular Formular: C18H18N8O2
• Molecular Mass: 378.38792
• Monoisotopic Mass: 378.15527186
• SMILES: c1(c2nn(CC(=O)Nc3nn(nc3)C)cc2)cn(nc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)c1ccn(n1)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C18H18N8O2/c1-24-19-10-17(23-24)21-18(27)12-25-8-7-16(22-25)13-9-20-26(11-13)14-3-5-15(28-2)6-4-14/h3-11H,12H2,1-2H3,(H,21,23,27)
• InChIKey: ZQEZYPZETDIIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-{3-[1-(4-methoxyphenyl)pyrazol-4-yl]pyrazol-1-yl}-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[1'-(4-methoxyphenyl)-1H,1'H-3,4'-bipyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827722
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6211847
• LogD (pH = 7.4): 1.6210768
• Log P: 1.6212314
• Molar Refractivity: 127.0579 cm^3
• Polarizability: 39.84747 Å^3
• Polar Surface Area: 104.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.87
• LOG S: -3.56
• Polar Surface Area: 104.68 Å^2
• Rotatable Bonds: 6