4-(1H-pyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]butanamide

• ChemBase ID: 838662
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1[nH]cc(c1)CCCC(=O)NCCc1ncccc1
• Canonical SMILES: O=C(NCCc1ccccn1)CCCc1c[nH]nc1
• InChI: InChI=1S/C14H18N4O/c19-14(6-3-4-12-10-17-18-11-12)16-9-7-13-5-1-2-8-15-13/h1-2,5,8,10-11H,3-4,6-7,9H2,(H,16,19)(H,17,18)
• InChIKey: IVFUGIIQSOOKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]butanamide
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]butanamide
• Synonyms: 4-(1H-pyrazol-4-yl)-N-(2-pyridin-2-ylethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27932
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0021932
• LogD (pH = 7.4): 1.0457475
• Log P: 1.0463341
• Molar Refractivity: 73.6068 cm^3
• Polarizability: 28.086884 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.35
• LOG S: -1.39
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7