2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 494303
• Molecular Formular: C10H17F3N6O
• Molecular Mass: 294.2767896
• Monoisotopic Mass: 294.14159385
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCC(F)(F)F
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCC(F)(F)F
• InChI: InChI=1S/C10H17F3N6O/c1-7(2)18(3)4-8-15-16-17-19(8)5-9(20)14-6-10(11,12)13/h7H,4-6H2,1-3H3,(H,14,20)
• InChIKey: WOGWWTPCZPCTIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471551
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0645648
• LogD (pH = 7.4): -0.06645357
• Log P: -0.009529099
• Molar Refractivity: 78.8253 cm^3
• Polarizability: 24.266361 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: 0.48
• LOG S: -1.45
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5