N-[(3-chlorophenyl)methyl]-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 512225
• Molecular Formular: C16H23ClN6O
• Molecular Mass: 350.84642
• Monoisotopic Mass: 350.16218707
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C16H23ClN6O/c1-12(2)21(3)10-15-18-19-20-23(15)11-16(24)22(4)9-13-6-5-7-14(17)8-13/h5-8,12H,9-11H2,1-4H3
• InChIKey: PESXSTASGYSYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methylacetamide
• Synonyms: N-(3-chlorobenzyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.53257674
• LogD (pH = 7.4): 1.534214
• Log P: 1.5875685
• Molar Refractivity: 107.6893 cm^3
• Polarizability: 36.18475 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.04
• LOG S: -1.56
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6