N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-propanamidobenzamide

• ChemBase ID: 473799
• Molecular Formular: C14H18N6O2S
• Molecular Mass: 334.39672
• Monoisotopic Mass: 334.12119485
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C14H18N6O2S/c1-3-12(21)16-11-6-4-5-10(9-11)13(22)15-7-8-23-14-17-18-19-20(14)2/h4-6,9H,3,7-8H2,1-2H3,(H,15,22)(H,16,21)
• InChIKey: UCMJEROMIRZIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-propanamidobenzamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-propanamidobenzamide
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.782518
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2197766
• LogD (pH = 7.4): 1.2197767
• Log P: 1.2197769
• Molar Refractivity: 103.524 cm^3
• Polarizability: 33.13259 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -2.48
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7