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

• ChemBase ID: 633883
• Molecular Formular: C18H16ClN5O
• Molecular Mass: 353.80554
• Monoisotopic Mass: 353.10433784
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC2(c3ccc(cc3)Cl)CCC2)cccc1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)NC(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C18H16ClN5O/c19-13-8-6-12(7-9-13)18(10-3-11-18)20-17(25)15-5-2-1-4-14(15)16-21-23-24-22-16/h1-2,4-9H,3,10-11H2,(H,20,25)(H,21,22,23,24)
• InChIKey: UDHSGKKUNHWNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.133929
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3015056
• LogD (pH = 7.4): 1.888084
• Log P: 3.490542
• Molar Refractivity: 108.5145 cm^3
• Polarizability: 36.601864 Å^3
• Polar Surface Area: 83.56 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -4.23
• Polar Surface Area: 83.56 Å^2