N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 680657
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1n(c(c(c1C)CCC(=O)NC(c1ccc(cc1)C)c1ccncc1)C)C
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H26N4O/c1-15-5-7-18(8-6-15)22(19-11-13-23-14-12-19)24-21(27)10-9-20-16(2)25-26(4)17(20)3/h5-8,11-14,22H,9-10H2,1-4H3,(H,24,27)
• InChIKey: LLLVZPMBNSKHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.212742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9267452
• LogD (pH = 7.4): 3.033955
• Log P: 3.03555
• Molar Refractivity: 119.1098 cm^3
• Polarizability: 41.044167 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -2.01
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6