2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide

• ChemBase ID: 438674
• Molecular Formular: C15H21ClN8O
• Molecular Mass: 364.83324
• Monoisotopic Mass: 364.15268501
• SMILES: n1(c(nnn1)N)CC(=O)Nc1c(N2CCN(CC2)CC)c(Cl)ccc1
• Canonical SMILES: CCN1CCN(CC1)c1c(cccc1Cl)NC(=O)Cn1nnnc1N
• InChI: InChI=1S/C15H21ClN8O/c1-2-22-6-8-23(9-7-22)14-11(16)4-3-5-12(14)18-13(25)10-24-15(17)19-20-21-24/h3-5H,2,6-10H2,1H3,(H,18,25)(H2,17,19,21)
• InChIKey: HDIUTEKQGRIBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide
• Synonyms: 2-(5-amino-1H-tetrazol-1-yl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.743334
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.47814348
• LogD (pH = 7.4): 0.88928
• Log P: 1.036337
• Molar Refractivity: 112.1023 cm^3
• Polarizability: 35.944885 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.18
• LOG S: -2.87
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 5