N'-(3-chloro-2-methylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanediamide

• ChemBase ID: 820791
• Molecular Formular: C13H15ClN6O2
• Molecular Mass: 322.7502
• Monoisotopic Mass: 322.09450143
• SMILES: c1(nnn[nH]1)C(NC(=O)CC(=O)Nc1c(c(Cl)ccc1)C)C
• Canonical SMILES: O=C(NC(c1nnn[nH]1)C)CC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C13H15ClN6O2/c1-7-9(14)4-3-5-10(7)16-12(22)6-11(21)15-8(2)13-17-19-20-18-13/h3-5,8H,6H2,1-2H3,(H,15,21)(H,16,22)(H,17,18,19,20)
• InChIKey: JQQCIHNFSGBUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-2-methylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanediamide
• IUPAC Traditional name: N'-(3-chloro-2-methylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanediamide
• Synonyms: N-(3-chloro-2-methylphenyl)-N'-[1-(1H-tetrazol-5-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.046308
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.020024095
• LogD (pH = 7.4): -0.34456438
• Log P: 1.2595778
• Molar Refractivity: 84.5241 cm^3
• Polarizability: 30.369772 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.03
• LOG S: -2.84
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 5