N-(1-benzyl-1H-pyrazol-3-yl)-2-[3-(4-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 722119
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: n1c(c2scc(c2)C)ccn1CC(=O)Nc1nn(cc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1ccc(n1)c1scc(c1)C)Nc1ccn(n1)Cc1ccccc1
• InChI: InChI=1S/C20H19N5OS/c1-15-11-18(27-14-15)17-7-9-25(22-17)13-20(26)21-19-8-10-24(23-19)12-16-5-3-2-4-6-16/h2-11,14H,12-13H2,1H3,(H,21,23,26)
• InChIKey: IEPXUMMWXUWAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzyl-1H-pyrazol-3-yl)-2-[3-(4-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(1-benzylpyrazol-3-yl)-2-[3-(4-methylthiophen-2-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-benzyl-1H-pyrazol-3-yl)-2-[3-(4-methyl-2-thienyl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.312311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.383794
• LogD (pH = 7.4): 4.383776
• Log P: 4.3838267
• Molar Refractivity: 129.8481 cm^3
• Polarizability: 41.145157 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.01
• LOG S: -5.38
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6