N-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide

• ChemBase ID: 498389
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1ncccc1C)Cc1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H26N4O/c1-16-8-7-13-23-21(16)15-26(14-19-9-5-4-6-10-19)22(27)12-11-20-17(2)24-25-18(20)3/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: QUPAOCOCKWNABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide
• IUPAC Traditional name: N-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide
• Synonyms: N-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.096828
• LogD (pH = 7.4): 3.1564415
• Log P: 3.157255
• Molar Refractivity: 108.5981 cm^3
• Polarizability: 41.13022 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -3.08
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7