4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}benzamide

• ChemBase ID: 510264
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCNc2cnccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-15-13-16(2)25(24-15)19-8-6-17(7-9-19)20(26)23-12-4-11-22-18-5-3-10-21-14-18/h3,5-10,13-14,22H,4,11-12H2,1-2H3,(H,23,26)
• InChIKey: JMVPQIFHQSLBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[3-(pyridin-3-ylamino)propyl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(3-pyridinylamino)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2705851
• LogD (pH = 7.4): 1.574693
• Log P: 1.5810984
• Molar Refractivity: 105.1273 cm^3
• Polarizability: 39.124096 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: 1.42
• LOG S: -2.96
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7