N-{4-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanamido]-2-methylphenyl}-2,2-dimethylpropanamide

• ChemBase ID: 484988
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)NC(=O)C(C)(C)C)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-12-11-15(7-8-16(12)22-19(26)20(4,5)6)21-18(25)10-9-17-13(2)14(3)23-24-17/h7-8,11H,9-10H2,1-6H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: YJSLNUBABBZRAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanamido]-2-methylphenyl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{4-[3-(4,5-dimethyl-2H-pyrazol-3-yl)propanamido]-2-methylphenyl}-2,2-dimethylpropanamide
• Synonyms: N-(4-{[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]amino}-2-methylphenyl)-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): 3.7523184
• LogD (pH = 7.4): 3.7535858
• Log P: 3.753602
• Molar Refractivity: 107.2021 cm^3
• Polarizability: 39.144806 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.95806
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 3
• Log P: 1.67
• LOG S: -3.23
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3