2-methyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 697737
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: C(=O)(NC(C(=O)NC(CCn1nccc1)C)(C)C)c1sccc1
• Canonical SMILES: CC(NC(=O)C(NC(=O)c1cccs1)(C)C)CCn1cccn1
• InChI: InChI=1S/C16H22N4O2S/c1-12(7-10-20-9-5-8-17-20)18-15(22)16(2,3)19-14(21)13-6-4-11-23-13/h4-6,8-9,11-12H,7,10H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: CCRUHGXIGLAGDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: 2-methyl-N-[4-(pyrazol-1-yl)butan-2-yl]-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(1,1-dimethyl-2-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}-2-oxoethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.56267
• LogD (pH = 7.4): 1.5628043
• Log P: 1.5628061
• Molar Refractivity: 101.2103 cm^3
• Polarizability: 34.21589 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -2.94
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7