3-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamido]-4-chloro-N,N-diethylbenzamide

• ChemBase ID: 489089
• Molecular Formular: C14H18ClN7O2
• Molecular Mass: 351.79142
• Monoisotopic Mass: 351.12105053
• SMILES: n1(c(nnn1)N)CC(=O)Nc1cc(C(=O)N(CC)CC)ccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)Cn1nnnc1N)Cl)CC
• InChI: InChI=1S/C14H18ClN7O2/c1-3-21(4-2)13(24)9-5-6-10(15)11(7-9)17-12(23)8-22-14(16)18-19-20-22/h5-7H,3-4,8H2,1-2H3,(H,17,23)(H2,16,18,20)
• InChIKey: OKYZYVXULXKYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamido]-4-chloro-N,N-diethylbenzamide
• IUPAC Traditional name: 3-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetamido]-4-chloro-N,N-diethylbenzamide
• Synonyms: 3-{[(5-amino-1H-tetrazol-1-yl)acetyl]amino}-4-chloro-N,N-diethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.887045
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7359731
• LogD (pH = 7.4): 0.73596054
• Log P: 0.73597395
• Molar Refractivity: 105.244 cm^3
• Polarizability: 33.235588 Å^3
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -3.26
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 6