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

• ChemBase ID: 339513
• Molecular Formular: C16H28N6OS
• Molecular Mass: 352.49812
• Monoisotopic Mass: 352.20453055
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCSC1CCCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCSC1CCCCC1
• InChI: InChI=1S/C16H28N6OS/c23-16(17-8-11-24-14-6-2-1-3-7-14)13-22-15(18-19-20-22)12-21-9-4-5-10-21/h14H,1-13H2,(H,17,23)
• InChIKey: RIAIRGLZJGIUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohexylsulfanyl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[2-(cyclohexylsulfanyl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[2-(cyclohexylthio)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280929
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15579209
• LogD (pH = 7.4): 1.0157641
• Log P: 1.0518728
• Molar Refractivity: 109.9873 cm^3
• Polarizability: 37.37631 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: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -3.11
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8