N-(1,4-dithiepan-6-yl)-2-ethyl-2H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 773964
• Molecular Formular: C8H15N5S2
• Molecular Mass: 245.3682
• Monoisotopic Mass: 245.07688751
• SMILES: c1(nn(nn1)CC)NC1CSCCSC1
• Canonical SMILES: CCn1nnc(n1)NC1CSCCSC1
• InChI: InChI=1S/C8H15N5S2/c1-2-13-11-8(10-12-13)9-7-5-14-3-4-15-6-7/h7H,2-6H2,1H3,(H,9,11)
• InChIKey: GMOOJQYBYZGUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dithiepan-6-yl)-2-ethyl-2H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: N-(1,4-dithiepan-6-yl)-2-ethyl-1,2,3,4-tetrazol-5-amine
• Synonyms: N-1,4-dithiepan-6-yl-2-ethyl-2H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8796425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3183442
• LogD (pH = 7.4): 1.3182093
• Log P: 1.318346
• Molar Refractivity: 80.4729 cm^3
• Polarizability: 24.761477 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.7
• LOG S: -1.59
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3