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

• ChemBase ID: 832454
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCCc1ncccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C16H22N4O/c1-3-7-14-12-15(20(2)19-14)16(21)18-11-6-9-13-8-4-5-10-17-13/h4-5,8,10,12H,3,6-7,9,11H2,1-2H3,(H,18,21)
• InChIKey: PJTOESCRVHMFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.444686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7383729
• LogD (pH = 7.4): 1.785211
• Log P: 1.7858446
• Molar Refractivity: 94.0213 cm^3
• Polarizability: 31.400394 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: 1.26
• LOG S: -1.06
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7