N-benzyl-3-methyl-N-[(6-methylpyridin-2-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 316685
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(C(=O)N(Cc2nc(ccc2)C)Cc2ccccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N(Cc1cccc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-4-13-26-16-21(18(3)24-26)22(27)25(14-19-10-6-5-7-11-19)15-20-12-8-9-17(2)23-20/h5-12,16H,4,13-15H2,1-3H3
• InChIKey: KTHYPTAJQUIBBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-methyl-N-[(6-methylpyridin-2-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-3-methyl-N-[(6-methylpyridin-2-yl)methyl]-1-propylpyrazole-4-carboxamide
• Synonyms: N-benzyl-3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0688024
• LogD (pH = 7.4): 3.1527297
• Log P: 3.1539147
• Molar Refractivity: 118.8349 cm^3
• Polarizability: 40.916027 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -2.93
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7