N-(1-methyl-1H-pyrazol-5-yl)-2-[3-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 656118
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: c1(n(ncc1)C)NC(=O)Cn1nc(c2sc(cc2)C)cc1
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ccc(n1)c1ccc(s1)C
• InChI: InChI=1S/C14H15N5OS/c1-10-3-4-12(21-10)11-6-8-19(17-11)9-14(20)16-13-5-7-15-18(13)2/h3-8H,9H2,1-2H3,(H,16,20)
• InChIKey: HRJSWUXYBLTYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-pyrazol-5-yl)-2-[3-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-methylpyrazol-3-yl)-2-[3-(5-methylthiophen-2-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-methyl-1H-pyrazol-5-yl)-2-[3-(5-methyl-2-thienyl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 31.562647 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.07724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2865207
• LogD (pH = 7.4): 2.2866244
• Log P: 2.2866266
• Molar Refractivity: 104.1904 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.31