4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 573066
• Molecular Formular: C11H10F3N5O
• Molecular Mass: 285.2252096
• Monoisotopic Mass: 285.08374463
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCC(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCC(F)(F)F
• InChI: InChI=1S/C11H10F3N5O/c12-11(13,14)6-15-10(20)9-3-1-8(2-4-9)5-19-7-16-17-18-19/h1-4,7H,5-6H2,(H,15,20)
• InChIKey: VADWJCJUUQJLCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 4-(1,2,3,4-tetrazol-1-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 4-(1H-tetrazol-1-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.906511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1065972
• LogD (pH = 7.4): 1.1065974
• Log P: 1.1065974
• Molar Refractivity: 77.5724 cm^3
• Polarizability: 22.825907 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.39
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5