2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-N-(4-methylphenyl)propanamide

• ChemBase ID: 533450
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1[nH]c(c(c1C)CCCNC(C(=O)Nc1ccc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C(NCCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H26N4O/c1-12-7-9-16(10-8-12)20-18(23)15(4)19-11-5-6-17-13(2)21-22-14(17)3/h7-10,15,19H,5-6,11H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: ANNUBOBEQILICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-N-(4-methylphenyl)propanamide
• IUPAC Traditional name: 2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-N-(4-methylphenyl)propanamide
• Synonyms: 2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-N-(4-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.672491
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.07326163
• LogD (pH = 7.4): 1.4930393
• Log P: 2.8944108
• Molar Refractivity: 95.9876 cm^3
• Polarizability: 35.714523 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.18
• LOG S: -3.36
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7