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

• ChemBase ID: 684989
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCOc2cnccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-15-13-16(2)24(23-15)18-8-6-17(7-9-18)20(25)22-11-4-12-26-19-5-3-10-21-14-19/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,22,25)
• InChIKey: HNHJZPWFWSDJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(pyridin-3-yloxy)propyl]benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[3-(pyridin-3-yloxy)propyl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(3-pyridinyloxy)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.411583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8794763
• LogD (pH = 7.4): 1.9496601
• Log P: 1.9506491
• Molar Refractivity: 101.3967 cm^3
• Polarizability: 38.658543 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7