2-[4-(2,5-dimethoxyphenyl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 681068
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: c1(nnn(c1)C)NC(=O)Cn1ncc(c1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1cnn(c1)CC(=O)Nc1nnn(c1)C)OC
• InChI: InChI=1S/C16H18N6O3/c1-21-9-15(19-20-21)18-16(23)10-22-8-11(7-17-22)13-6-12(24-2)4-5-14(13)25-3/h4-9H,10H2,1-3H3,(H,18,23)
• InChIKey: PRKOEEVVAPXYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,5-dimethoxyphenyl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[4-(2,5-dimethoxyphenyl)pyrazol-1-yl]-N-(1-methyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[4-(2,5-dimethoxyphenyl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.844675
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2866719
• LogD (pH = 7.4): 1.286567
• Log P: 1.2867156
• Molar Refractivity: 114.9598 cm^3
• Polarizability: 35.317028 Å^3
• Polar Surface Area: 96.09 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: 0.32
• LOG S: -3.28
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 6