N-[(2-ethoxyphenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 496125
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C18H19N3O2S/c1-3-23-16-7-5-4-6-13(16)11-19-18(22)15-10-14(20-21-15)17-9-8-12(2)24-17/h4-10H,3,11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: ZBPJGPCFFMJLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-ethoxybenzyl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9896145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6512997
• LogD (pH = 7.4): 3.640683
• Log P: 3.6514416
• Molar Refractivity: 96.1328 cm^3
• Polarizability: 37.142387 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.16
• LOG S: -4.39
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6