5-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyrazin-2-ol

• ChemBase ID: 687489
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncc(nc2)O)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C16H23N7O2/c1-21(2)10-13-19-20-15(22(13)3)11-4-6-23(7-5-11)16(25)12-8-18-14(24)9-17-12/h8-9,11H,4-7,10H2,1-3H3,(H,18,24)
• InChIKey: YMKGJCOOJUGFNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyrazin-2-ol
• IUPAC Traditional name: 5-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyrazin-2-ol
• Synonyms: 5-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696439
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9741743
• LogD (pH = 7.4): -0.98875165
• Log P: -0.93527955
• Molar Refractivity: 94.7127 cm^3
• Polarizability: 34.87093 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.57
• LOG S: -1.69
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 4