3-butanamido-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]benzamide

• ChemBase ID: 769339
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1[nH]c(cc1C)CC(NC(=O)c1cc(NC(=O)CCC)ccc1)C
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H24N4O2/c1-4-6-17(23)20-15-8-5-7-14(11-15)18(24)19-12(2)9-16-10-13(3)21-22-16/h5,7-8,10-12H,4,6,9H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: YZDPWFQPUKQYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 3-butanamido-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]benzamide
• Synonyms: 3-(butyrylamino)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7514105
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9856149
• LogD (pH = 7.4): 1.9869233
• Log P: 1.9869403
• Molar Refractivity: 96.1772 cm^3
• Polarizability: 35.41375 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.78
• LOG S: -3.11
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7