(2E)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(pyridin-2-yl)prop-2-enamide

• ChemBase ID: 325619
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: n1(c(c(cn1)C(NC(=O)/C=C/c1ncccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)/C=C/c1ccccn1
• InChI: InChI=1S/C19H19N5O/c1-14(23-19(25)10-9-16-7-3-5-11-20-16)17-13-22-24(15(17)2)18-8-4-6-12-21-18/h3-14H,1-2H3,(H,23,25)/b10-9+
• InChIKey: LTSWCIFJDDJTCY-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(pyridin-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-3-(pyridin-2-yl)prop-2-enamide
• Synonyms: (2E)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-3-(2-pyridinyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3341515
• LogD (pH = 7.4): 2.3715222
• Log P: 2.3720214
• Molar Refractivity: 97.8742 cm^3
• Polarizability: 36.541836 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -5.24
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5