N-{[3-(methylsulfanyl)phenyl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 449237
• Molecular Formular: C16H22N6OS
• Molecular Mass: 346.45048
• Monoisotopic Mass: 346.15758035
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C16H22N6OS/c1-24-14-6-4-5-13(9-14)10-17-16(23)12-22-15(18-19-20-22)11-21-7-2-3-8-21/h4-6,9H,2-3,7-8,10-12H2,1H3,(H,17,23)
• InChIKey: FEPONCSBCDTAPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.894884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.124398746
• LogD (pH = 7.4): 0.9843706
• Log P: 1.0204794
• Molar Refractivity: 109.1203 cm^3
• Polarizability: 36.61616 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.43
• LOG S: -2.35
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6