N-tert-butyl-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamido]-2-methylbenzamide

• ChemBase ID: 625021
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c([nH]nc1C)C)CCC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H28N4O2/c1-12-15(19(26)22-20(4,5)6)8-7-9-17(12)21-18(25)11-10-16-13(2)23-24-14(16)3/h7-9H,10-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: NGOPPKKWIMYJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.935139
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7632508
• LogD (pH = 7.4): 2.7666342
• Log P: 2.7666776
• Molar Refractivity: 106.4944 cm^3
• Polarizability: 38.93921 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.32
• LOG S: -2.93
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6