3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-(thiophen-3-ylmethyl)benzamide

• ChemBase ID: 610458
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)NCc2cscc2)ccc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)NCc1cscc1
• InChI: InChI=1S/C18H18N4O3S/c1-25-11-17(23)21-15-9-20-22(10-15)16-4-2-3-14(7-16)18(24)19-8-13-5-6-26-12-13/h2-7,9-10,12H,8,11H2,1H3,(H,19,24)(H,21,23)
• InChIKey: JYHLCYNSUNFQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-(thiophen-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-[4-(2-methoxyacetamido)pyrazol-1-yl]-N-(thiophen-3-ylmethyl)benzamide
• Synonyms: 3-{4-[(methoxyacetyl)amino]-1H-pyrazol-1-yl}-N-(3-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0909
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7018747
• LogD (pH = 7.4): 1.7018003
• Log P: 1.7018846
• Molar Refractivity: 101.4296 cm^3
• Polarizability: 37.76728 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.86
• LOG S: -5.15
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6