N-[(2-ethoxypyridin-3-yl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 555462
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1n(cc(c1)CCC(=O)NCc1c(nccc1)OCC)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C15H20N4O2/c1-3-21-15-13(5-4-8-16-15)10-17-14(20)7-6-12-9-18-19(2)11-12/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,20)
• InChIKey: SMNJCSFAONIIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxypyridin-3-yl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[(2-ethoxypyridin-3-yl)methyl]-3-(1-methylpyrazol-4-yl)propanamide
• Synonyms: N-[(2-ethoxypyridin-3-yl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.01824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1998367
• LogD (pH = 7.4): 1.2005422
• Log P: 1.2005512
• Molar Refractivity: 91.5699 cm^3
• Polarizability: 30.537241 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -1.69
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7