N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-N'-(4-methylphenyl)propanediamide

• ChemBase ID: 821269
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(nc(cc1C)C)CC(NC(=O)CC(=O)Nc1ccc(cc1)C)C
• Canonical SMILES: O=C(NC(Cn1nc(cc1C)C)C)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O2/c1-12-5-7-16(8-6-12)20-18(24)10-17(23)19-14(3)11-22-15(4)9-13(2)21-22/h5-9,14H,10-11H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: KEVJIMKYFPBBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-N'-(4-methylphenyl)propanediamide
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-N'-(4-methylphenyl)propanediamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-N'-(4-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.203447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.007465
• LogD (pH = 7.4): 2.0103889
• Log P: 2.010427
• Molar Refractivity: 106.1776 cm^3
• Polarizability: 35.47725 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: 2.13
• LOG S: -3.42
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6