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

• ChemBase ID: 365735
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1(C(C(=O)NCCc2cnccc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C14H18N4O/c1-2-13(18-10-4-8-17-18)14(19)16-9-6-12-5-3-7-15-11-12/h3-5,7-8,10-11,13H,2,6,9H2,1H3,(H,16,19)
• InChIKey: OCYRFFXMNMPGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.949362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0915751
• LogD (pH = 7.4): 1.1812643
• Log P: 1.1825712
• Molar Refractivity: 83.9935 cm^3
• Polarizability: 28.087029 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: 0.6
• LOG S: -0.3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6