2-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrazine

• ChemBase ID: 778569
• Molecular Formular: C17H13N5S
• Molecular Mass: 319.38362
• Monoisotopic Mass: 319.08916644
• SMILES: n1n(Cc2nccs2)ccc1c1cc(c2nccnc2)ccc1
• Canonical SMILES: c1ncc(nc1)c1cccc(c1)c1ccn(n1)Cc1nccs1
• InChI: InChI=1S/C17H13N5S/c1-2-13(10-14(3-1)16-11-18-5-6-19-16)15-4-8-22(21-15)12-17-20-7-9-23-17/h1-11H,12H2
• InChIKey: RZWDXKWZHJSGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrazine
• IUPAC Traditional name: 2-{3-[1-(1,3-thiazol-2-ylmethyl)pyrazol-3-yl]phenyl}pyrazine
• Synonyms: 2-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4874032
• LogD (pH = 7.4): 2.488333
• Log P: 2.4883447
• Molar Refractivity: 99.324 cm^3
• Polarizability: 36.396336 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -3.33
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4