[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase ID: 533298
• Molecular Formular: C17H23N7
• Molecular Mass: 325.41142
• Monoisotopic Mass: 325.20149377
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2n[nH]c(c2)C(C)(C)C)C)ccc1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C(C)(C)C)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C17H23N7/c1-17(2,3)15-9-14(18-19-15)11-24(4)10-12-6-5-7-13(8-12)16-20-22-23-21-16/h5-9H,10-11H2,1-4H3,(H,18,19)(H,20,21,22,23)
• InChIKey: ZLGPPIVQNQREAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC Traditional name: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• Synonyms: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-methyl-N-[3-(1H-tetrazol-5-yl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2414083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80520916
• LogD (pH = 7.4): 1.0649462
• Log P: 0.8428644
• Molar Refractivity: 108.2841 cm^3
• Polarizability: 36.395897 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.06
• LOG S: -3.18
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 6