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

• ChemBase ID: 850074
• Molecular Formular: C14H21N5S
• Molecular Mass: 291.41504
• Monoisotopic Mass: 291.1517667
• SMILES: n1n[nH]c(n1)c1cc(CN(CCC(SC)C)C)ccc1
• Canonical SMILES: CSC(CCN(Cc1cccc(c1)c1nnn[nH]1)C)C
• InChI: InChI=1S/C14H21N5S/c1-11(20-3)7-8-19(2)10-12-5-4-6-13(9-12)14-15-17-18-16-14/h4-6,9,11H,7-8,10H2,1-3H3,(H,15,16,17,18)
• InChIKey: IYZBIYLOQGWPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2429357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4811602
• LogD (pH = 7.4): 0.5133063
• Log P: 0.5069343
• Molar Refractivity: 98.2682 cm^3
• Polarizability: 33.14195 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -2.77
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7