N-ethyl-3-methyl-4-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide

• ChemBase ID: 547038
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1c(cc(C(=O)NCC)cc1)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H22N6O2S/c1-4-17-14(23)12-5-6-13(10(2)9-12)20-15(24)18-7-8-25-16-19-11(3)21-22-16/h5-6,9H,4,7-8H2,1-3H3,(H,17,23)(H2,18,20,24)(H,19,21,22)
• InChIKey: KSPSYEVZHKDSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-methyl-4-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• IUPAC Traditional name: N-ethyl-3-methyl-4-[({2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• Synonyms: N-ethyl-3-methyl-4-{[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}amino)carbonyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.357562
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.1864896
• LogD (pH = 7.4): 2.1430073
• Log P: 2.1870897
• Molar Refractivity: 102.2696 cm^3
• Polarizability: 36.86596 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.82
• LOG S: -3.4
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 7