4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}benzamide

• ChemBase ID: 557535
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCNc2c(cncc2)C)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NCCNc1ccncc1C)C
• InChI: InChI=1S/C21H25N5O/c1-15-13-22-9-8-20(15)23-10-11-24-21(27)19-6-4-18(5-7-19)14-26-17(3)12-16(2)25-26/h4-9,12-13H,10-11,14H2,1-3H3,(H,22,23)(H,24,27)
• InChIKey: WMZFFLXBCHCGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1137234
• LogD (pH = 7.4): 1.1688344
• Log P: 2.1010747
• Molar Refractivity: 120.4574 cm^3
• Polarizability: 40.12331 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -4.13
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7