N-(1-methyl-1H-pyrazol-5-yl)-2-[4-propyl-3-(pyridin-3-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 842440
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1(nc(c(c1)CCC)c1cnccc1)CC(=O)Nc1n(ncc1)C
• Canonical SMILES: CCCc1cn(nc1c1cccnc1)CC(=O)Nc1ccnn1C
• InChI: InChI=1S/C17H20N6O/c1-3-5-14-11-23(21-17(14)13-6-4-8-18-10-13)12-16(24)20-15-7-9-19-22(15)2/h4,6-11H,3,5,12H2,1-2H3,(H,20,24)
• InChIKey: WOVSWCZVHRFTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-pyrazol-5-yl)-2-[4-propyl-3-(pyridin-3-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-methylpyrazol-3-yl)-2-[4-propyl-3-(pyridin-3-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-methyl-1H-pyrazol-5-yl)-2-[4-propyl-3-(3-pyridinyl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.077236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0303376
• LogD (pH = 7.4): 2.0482688
• Log P: 2.048504
• Molar Refractivity: 114.3305 cm^3
• Polarizability: 35.679283 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -2.9
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6