N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 553413
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1(C(C(=O)NCCNc2nccc(c2)C)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C15H21N5O/c1-3-13(20-10-4-6-19-20)15(21)18-9-8-17-14-11-12(2)5-7-16-14/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,16,17)(H,18,21)
• InChIKey: SCDVNLPZXIDZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-(pyrazol-1-yl)butanamide
• Synonyms: N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.078753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19484589
• LogD (pH = 7.4): 1.257805
• Log P: 1.5518148
• Molar Refractivity: 94.2634 cm^3
• Polarizability: 30.996698 Å^3
• Polar Surface Area: 71.84 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: 1.23
• LOG S: -2.35
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7