2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-N-[2-(1H-pyrazol-1-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 573893
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: c1(C(=O)NCCn2nccc2)c(nccc1)SC/C=C/c1ccccc1
• Canonical SMILES: O=C(c1cccnc1SC/C=C/c1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C20H20N4OS/c25-19(21-13-15-24-14-6-12-23-24)18-10-4-11-22-20(18)26-16-5-9-17-7-2-1-3-8-17/h1-12,14H,13,15-16H2,(H,21,25)/b9-5+
• InChIKey: VZSDNBCDWBDFCP-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-N-[2-(1H-pyrazol-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-N-[2-(pyrazol-1-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 2-{[(2E)-3-phenylprop-2-en-1-yl]thio}-N-[2-(1H-pyrazol-1-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3930855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5123947
• LogD (pH = 7.4): 3.5127513
• Log P: 3.512756
• Molar Refractivity: 118.9214 cm^3
• Polarizability: 40.367123 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -4.67
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8