1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazine

• ChemBase ID: 406905
• Molecular Formular: C19H26N8
• Molecular Mass: 366.46334
• Monoisotopic Mass: 366.22804287
• SMILES: c1(n(nnn1)c1ccccc1)N1CCN(Cc2c(n(nc2)CCC)C)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H26N8/c1-3-9-26-16(2)17(14-20-26)15-24-10-12-25(13-11-24)19-21-22-23-27(19)18-7-5-4-6-8-18/h4-8,14H,3,9-13,15H2,1-2H3
• InChIKey: NARWSYUOLJGOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazine
• IUPAC Traditional name: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperazine
• Synonyms: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1-phenyl-1H-tetrazol-5-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3862759
• LogD (pH = 7.4): 2.7399914
• Log P: 2.8813086
• Molar Refractivity: 120.8832 cm^3
• Polarizability: 40.400806 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.15
• LOG S: -2.7
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 6