2-{4-[(E)-2-phenylethenyl]-1H-pyrazol-1-yl}-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 702478
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(nnn(c1)CCC)NC(=O)Cn1ncc(c1)/C=C/c1ccccc1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)Cn1ncc(c1)/C=C/c1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-2-10-23-13-17(21-22-23)20-18(25)14-24-12-16(11-19-24)9-8-15-6-4-3-5-7-15/h3-9,11-13H,2,10,14H2,1H3,(H,20,25)/b9-8+
• InChIKey: WOIAZQZNRRIQEG-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(E)-2-phenylethenyl]-1H-pyrazol-1-yl}-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-{4-[(E)-2-phenylethenyl]pyrazol-1-yl}-N-(1-propyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-{4-[(E)-2-phenylvinyl]-1H-pyrazol-1-yl}-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.843461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1739478
• LogD (pH = 7.4): 3.1738548
• Log P: 3.1740043
• Molar Refractivity: 121.6246 cm^3
• Polarizability: 36.174477 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.62
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7