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

• ChemBase ID: 656523
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1(C(C(=O)NCCc2ncccc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C14H18N4O/c1-2-13(18-11-5-9-17-18)14(19)16-10-7-12-6-3-4-8-15-12/h3-6,8-9,11,13H,2,7,10H2,1H3,(H,16,19)
• InChIKey: MMZJDBUZEPDLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.952084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1682929
• LogD (pH = 7.4): 1.2118084
• Log P: 1.2123946
• Molar Refractivity: 83.4157 cm^3
• Polarizability: 28.087526 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