N'-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-N-(2-methylpropyl)ethanediamide

• ChemBase ID: 764818
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)C(=O)Nc1c(C)cnn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)9-19-17(23)18(24)21-16-14(4)10-20-22(16)11-15-7-5-6-13(3)8-15/h5-8,10,12H,9,11H2,1-4H3,(H,19,23)(H,21,24)
• InChIKey: BWMIITDIEGCOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-N-(2-methylpropyl)ethanediamide
• IUPAC Traditional name: N'-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-N-(2-methylpropyl)ethanediamide
• Synonyms: N-isobutyl-N'-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.015268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1000032
• LogD (pH = 7.4): 3.1000435
• Log P: 3.100054
• Molar Refractivity: 106.0307 cm^3
• Polarizability: 35.47897 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.27
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6