N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-4-methyl-3-(3-methylbutanamido)benzamide

• ChemBase ID: 776396
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)c1cc(NC(=O)CC(C)C)c(cc1)C
• Canonical SMILES: CCC(n1nccc1NC(=O)c1ccc(c(c1)NC(=O)CC(C)C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-6-15(5)24-18(9-10-21-24)23-20(26)16-8-7-14(4)17(12-16)22-19(25)11-13(2)3/h7-10,12-13,15H,6,11H2,1-5H3,(H,22,25)(H,23,26)
• InChIKey: WJPUICLXLKZOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-4-methyl-3-(3-methylbutanamido)benzamide
• IUPAC Traditional name: 4-methyl-3-(3-methylbutanamido)-N-[2-(sec-butyl)pyrazol-3-yl]benzamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-4-methyl-3-[(3-methylbutanoyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6137295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0613713
• LogD (pH = 7.4): 4.0614414
• Log P: 4.0614424
• Molar Refractivity: 117.1203 cm^3
• Polarizability: 39.200127 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: 3.16
• LOG S: -4.5
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7