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

• ChemBase ID: 696660
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c1(nc(cs1)CCNC(=O)C(n1nccc1)CC)c1nccnc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C16H18N6OS/c1-2-14(22-9-3-5-20-22)15(23)19-6-4-12-11-24-16(21-12)13-10-17-7-8-18-13/h3,5,7-11,14H,2,4,6H2,1H3,(H,19,23)
• InChIKey: YQFWHBLDYHEZJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.550923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0640302
• LogD (pH = 7.4): 1.0641341
• Log P: 1.0641356
• Molar Refractivity: 111.1968 cm^3
• Polarizability: 35.289703 Å^3
• Polar Surface Area: 85.59 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: 1.45
• LOG S: -2.94
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7