N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 862032
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(N=C(CC1)C)CC(=O)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: O=C(NC(c1ccc(c(c1)C)C)c1cccnc1)CN1CCC(=N1)C
• InChI: InChI=1S/C20H24N4O/c1-14-6-7-17(11-15(14)2)20(18-5-4-9-21-12-18)22-19(25)13-24-10-8-16(3)23-24/h4-7,9,11-12,20H,8,10,13H2,1-3H3,(H,22,25)
• InChIKey: LZVLZNUBHVTDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• Synonyms: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.935123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0705411
• LogD (pH = 7.4): 2.1382346
• Log P: 2.139178
• Molar Refractivity: 99.11 cm^3
• Polarizability: 38.07232 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -0.87
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 5