1-methyl-3-propyl-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 736550
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1cnccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCc1cccnc1)C
• InChI: InChI=1S/C15H20N4O/c1-3-5-13-10-14(19(2)18-13)15(20)17-9-7-12-6-4-8-16-11-12/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,17,20)
• InChIKey: NVFKXEMBHSQDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-propyl-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-5-propyl-N-[2-(pyridin-3-yl)ethyl]pyrazole-3-carboxamide
• Synonyms: 1-methyl-3-propyl-N-[2-(3-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.440288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3763758
• LogD (pH = 7.4): 1.4660532
• Log P: 1.4673599
• Molar Refractivity: 89.8441 cm^3
• Polarizability: 29.559797 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.65
• LOG S: -0.44
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6