N-[3-(methylsulfanyl)propyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 550536
• Molecular Formular: C12H22N6OS
• Molecular Mass: 298.40768
• Monoisotopic Mass: 298.15758035
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C12H22N6OS/c1-20-8-4-5-13-12(19)10-18-11(14-15-16-18)9-17-6-2-3-7-17/h2-10H2,1H3,(H,13,19)
• InChIKey: FCQXLNBQMCAATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2017145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2200553
• LogD (pH = 7.4): -0.36008334
• Log P: -0.32397452
• Molar Refractivity: 93.5861 cm^3
• Polarizability: 30.754244 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.36
• LOG S: -1.56
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7