N-(pyrazin-2-yl)-2-({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amino)acetamide

• ChemBase ID: 794338
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: n1(ncnc1)c1ccc(cc1)C(NCC(=O)Nc1nccnc1)C
• Canonical SMILES: O=C(Nc1cnccn1)CNC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C16H17N7O/c1-12(20-9-16(24)22-15-8-17-6-7-19-15)13-2-4-14(5-3-13)23-11-18-10-21-23/h2-8,10-12,20H,9H2,1H3,(H,19,22,24)
• InChIKey: XOGOBGLCNNWLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyrazin-2-yl)-2-({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amino)acetamide
• IUPAC Traditional name: N-(pyrazin-2-yl)-2-({1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}amino)acetamide
• Synonyms: N-pyrazin-2-yl-2-({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amino)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.338489
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1374948
• LogD (pH = 7.4): -0.40550324
• Log P: 0.41886643
• Molar Refractivity: 91.6222 cm^3
• Polarizability: 34.41493 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.0
• LOG S: -2.41
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6