5-hydroxy-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazine-2-carboxamide

• ChemBase ID: 492694
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: c1(sc(nn1)CCOc1ccc(cc1)C)NC(=O)c1ncc(nc1)O
• Canonical SMILES: Cc1ccc(cc1)OCCc1nnc(s1)NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C16H15N5O3S/c1-10-2-4-11(5-3-10)24-7-6-14-20-21-16(25-14)19-15(23)12-8-18-13(22)9-17-12/h2-5,8-9H,6-7H2,1H3,(H,18,22)(H,19,21,23)
• InChIKey: YGRDXEVZDHJZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazine-2-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazine-2-carboxamide
• Synonyms: 5-hydroxy-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.243063
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.1554804
• LogD (pH = 7.4): 2.1010013
• Log P: 2.1562269
• Molar Refractivity: 94.148 cm^3
• Polarizability: 34.433697 Å^3
• Polar Surface Area: 110.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.19
• LOG S: -3.68
• Polar Surface Area: 110.12 Å^2
• Rotatable Bonds: 6