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

• ChemBase ID: 790255
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCCc1ncccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C16H22N4O/c1-3-11-20-13(2)15(12-19-20)16(21)18-10-6-8-14-7-4-5-9-17-14/h4-5,7,9,12H,3,6,8,10-11H2,1-2H3,(H,18,21)
• InChIKey: RQVYYLNBKLDRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6208372
• LogD (pH = 7.4): 1.6676273
• Log P: 1.6682605
• Molar Refractivity: 94.7467 cm^3
• Polarizability: 31.400799 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -1.59
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7