N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 696237
• Molecular Formular: C18H14N6OS
• Molecular Mass: 362.40836
• Monoisotopic Mass: 362.0949801
• SMILES: c1(nc(cs1)CNC(=O)c1cc(n2nccc2)ccc1)c1nccnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C18H14N6OS/c25-17(13-3-1-4-15(9-13)24-8-2-5-22-24)21-10-14-12-26-18(23-14)16-11-19-6-7-20-16/h1-9,11-12H,10H2,(H,21,25)
• InChIKey: YKJBUWUBTLHSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.919701
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5733362
• LogD (pH = 7.4): 1.5733935
• Log P: 1.5733942
• Molar Refractivity: 108.1094 cm^3
• Polarizability: 37.95443 Å^3
• Polar Surface Area: 85.59 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: 1.68
• LOG S: -3.28
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5