N-(3-benzyl-1H-1,2,4-triazol-5-yl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide

• ChemBase ID: 435470
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: n1c(NC(=O)N2CCN(c3ncccn3)CC2)[nH]nc1Cc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)Nc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N8O/c27-18(26-11-9-25(10-12-26)17-19-7-4-8-20-17)22-16-21-15(23-24-16)13-14-5-2-1-3-6-14/h1-8H,9-13H2,(H2,21,22,23,24,27)
• InChIKey: IGIKLBINKAEPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(5-benzyl-2H-1,2,4-triazol-3-yl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• Synonyms: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5775113
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6457155
• LogD (pH = 7.4): 2.438098
• Log P: 2.6513364
• Molar Refractivity: 104.2311 cm^3
• Polarizability: 37.40242 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -2.55
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 4