[(1-{[1-(pyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

• ChemBase ID: 658446
• Molecular Formular: C14H20N8O
• Molecular Mass: 316.3616
• Monoisotopic Mass: 316.1760073
• SMILES: n1nc(cn1CC1CCN(c2nccnc2)CC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C14H20N8O/c15-14(23)18-7-12-10-22(20-19-12)9-11-1-5-21(6-2-11)13-8-16-3-4-17-13/h3-4,8,10-11H,1-2,5-7,9H2,(H3,15,18,23)
• InChIKey: BOFNGEXZDKHXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-{[1-(pyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea
• IUPAC Traditional name: (1-{[1-(pyrazin-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methylurea
• Synonyms: N-[(1-{[1-(2-pyrazinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.568637
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.749704
• LogD (pH = 7.4): -0.7495903
• Log P: -0.7495888
• Molar Refractivity: 96.1574 cm^3
• Polarizability: 31.540422 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.85
• LOG S: -2.09
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 5