2-ethyl-N-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-2H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 831630
• Molecular Formular: C12H19N5S
• Molecular Mass: 265.37776
• Monoisotopic Mass: 265.13611663
• SMILES: n1c(nnn1CC)NCc1sc(cc1)CC(C)C
• Canonical SMILES: CCn1nnc(n1)NCc1ccc(s1)CC(C)C
• InChI: InChI=1S/C12H19N5S/c1-4-17-15-12(14-16-17)13-8-11-6-5-10(18-11)7-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,13,15)
• InChIKey: BCIPCEZRANPEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-2H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: 2-ethyl-N-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-1,2,3,4-tetrazol-5-amine
• Synonyms: 2-ethyl-N-[(5-isobutyl-2-thienyl)methyl]-2H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.60512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.824105
• LogD (pH = 7.4): 3.823851
• Log P: 3.8241081
• Molar Refractivity: 88.3459 cm^3
• Polarizability: 27.514938 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.41
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6