2-(1H-pyrazol-1-yl)-N-[3-(pyridin-2-yl)propyl]butanamide

• ChemBase ID: 825866
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1(C(C(=O)NCCCc2ncccc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C15H20N4O/c1-2-14(19-12-6-11-18-19)15(20)17-10-5-8-13-7-3-4-9-16-13/h3-4,6-7,9,11-12,14H,2,5,8,10H2,1H3,(H,17,20)
• InChIKey: FFLPUYGOEJDNAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-N-[3-(pyridin-2-yl)propyl]butanamide
• IUPAC Traditional name: 2-(pyrazol-1-yl)-N-[3-(pyridin-2-yl)propyl]butanamide
• Synonyms: 2-(1H-pyrazol-1-yl)-N-[3-(2-pyridinyl)propyl]butanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -0.78

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.041655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4535726
• LogD (pH = 7.4): 1.5004221
• Log P: 1.5010558
• Molar Refractivity: 88.1707 cm^3
• Polarizability: 29.928185 Å^3
• Polar Surface Area: 59.81 Å^2