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

• ChemBase ID: 322611
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1n(cc(c1)CCC(=O)NCc1c(Oc2ccccc2)nccc1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-23-14-15(12-22-23)9-10-18(24)21-13-16-6-5-11-20-19(16)25-17-7-3-2-4-8-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,21,24)
• InChIKey: CYOMFSCWZOROSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5015328
• LogD (pH = 7.4): 2.5016994
• Log P: 2.5017016
• Molar Refractivity: 106.5989 cm^3
• Polarizability: 36.49252 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: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -4.66
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7