4-(furan-2-ylmethyl)-N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]piperazine-1-carboxamide

• ChemBase ID: 541862
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N2CCN(Cc3occc3)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccco1)Nc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C18H21N7O2/c1-23-21-17(20-22-23)14-4-6-15(7-5-14)19-18(26)25-10-8-24(9-11-25)13-16-3-2-12-27-16/h2-7,12H,8-11,13H2,1H3,(H,19,26)
• InChIKey: CPYCMSRRBXPPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-N-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]piperazine-1-carboxamide
• Synonyms: 4-(2-furylmethyl)-N-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.723757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3855217
• LogD (pH = 7.4): 2.287251
• Log P: 2.3277762
• Molar Refractivity: 125.0229 cm^3
• Polarizability: 38.07874 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.11
• LOG S: -2.83
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 4