N'-(3,5-dimethylphenyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]propanediamide

• ChemBase ID: 717935
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1n(cc(c1)C)CCCNC(=O)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCCCn1ncc(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-7-14(2)9-16(8-13)21-18(24)10-17(23)19-5-4-6-22-12-15(3)11-20-22/h7-9,11-12H,4-6,10H2,1-3H3,(H,19,23)(H,21,24)
• InChIKey: GDGUDMHGSDJNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3,5-dimethylphenyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]propanediamide
• IUPAC Traditional name: N'-(3,5-dimethylphenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]propanediamide
• Synonyms: N-(3,5-dimethylphenyl)-N'-[3-(4-methyl-1H-pyrazol-1-yl)propyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.164873
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.349599
• LogD (pH = 7.4): 2.3497207
• Log P: 2.3497229
• Molar Refractivity: 106.9654 cm^3
• Polarizability: 35.482075 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: 2.23
• LOG S: -3.5
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7