2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-[1-(thiophen-2-yl)propyl]acetamide

• ChemBase ID: 723521
• Molecular Formular: C21H24N4O3S
• Molecular Mass: 412.50526
• Monoisotopic Mass: 412.15691165
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)NC(c1sccc1)CC
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C21H24N4O3S/c1-3-17(19-9-6-10-29-19)24-21(27)14-25-13-16(12-22-25)23-20(26)11-15-7-4-5-8-18(15)28-2/h4-10,12-13,17H,3,11,14H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: YFOXEIBFNOZOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-[1-(thiophen-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}-N-[1-(thiophen-2-yl)propyl]acetamide
• Synonyms: 2-(2-methoxyphenyl)-N-[1-(2-oxo-2-{[1-(2-thienyl)propyl]amino}ethyl)-1H-pyrazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.675174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.786636
• LogD (pH = 7.4): 2.7866313
• Log P: 2.7866535
• Molar Refractivity: 124.2583 cm^3
• Polarizability: 42.813366 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.61
• LOG S: -5.4
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7