4-(4-chlorophenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanamide

• ChemBase ID: 627036
• Molecular Formular: C13H16ClN5O
• Molecular Mass: 293.75204
• Monoisotopic Mass: 293.10433784
• SMILES: c1(nnn[nH]1)C(NC(=O)CCCc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(NC(c1nnn[nH]1)C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C13H16ClN5O/c1-9(13-16-18-19-17-13)15-12(20)4-2-3-10-5-7-11(14)8-6-10/h5-9H,2-4H2,1H3,(H,15,20)(H,16,17,18,19)
• InChIKey: ORLMINCMJNTIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanamide
• Synonyms: 4-(4-chlorophenyl)-N-[1-(1H-tetrazol-5-yl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.046313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.903552
• LogD (pH = 7.4): 0.5389636
• Log P: 2.1431031
• Molar Refractivity: 78.7854 cm^3
• Polarizability: 29.159203 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -2.65
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6