N,N-dimethyl-6-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrazine-2-carboxamide

• ChemBase ID: 513030
• Molecular Formular: C20H23N7O2
• Molecular Mass: 393.44232
• Monoisotopic Mass: 393.19132301
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(C(=O)N(C)C)cnc2)CCC1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H23N7O2/c1-25(2)19(28)16-11-21-12-17(22-16)26-10-6-7-14(13-26)18-23-24-20(29)27(18)15-8-4-3-5-9-15/h3-5,8-9,11-12,14H,6-7,10,13H2,1-2H3,(H,24,29)
• InChIKey: BCIDTVLSGXPHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-6-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrazine-2-carboxamide
• Synonyms: N,N-dimethyl-6-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)-1-piperidinyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.629812
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6983545
• LogD (pH = 7.4): 1.6960264
• Log P: 1.698385
• Molar Refractivity: 108.4102 cm^3
• Polarizability: 40.32366 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -3.2
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 4