N-(1-phenyl-1H-pyrazol-5-yl)-2-[3-(thiophen-3-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 667645
• Molecular Formular: C18H15N5OS
• Molecular Mass: 349.4096
• Monoisotopic Mass: 349.09973113
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1nc(c2cscc2)cc1
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)Cn1ccc(n1)c1cscc1
• InChI: InChI=1S/C18H15N5OS/c24-18(12-22-10-7-16(21-22)14-8-11-25-13-14)20-17-6-9-19-23(17)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,20,24)
• InChIKey: ZYNOVPAVLSXFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenyl-1H-pyrazol-5-yl)-2-[3-(thiophen-3-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-phenylpyrazol-3-yl)-2-[3-(thiophen-3-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-phenyl-1H-pyrazol-5-yl)-2-[3-(3-thienyl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3019187
• LogD (pH = 7.4): 3.302015
• Log P: 3.3020182
• Molar Refractivity: 108.8083 cm^3
• Polarizability: 38.295906 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -4.72
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5