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

• ChemBase ID: 583526
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: n1nc(cn1CCNC(=O)c1cc(NCc2c(ccs2)C)ccc1)C
• Canonical SMILES: Cc1nnn(c1)CCNC(=O)c1cccc(c1)NCc1sccc1C
• InChI: InChI=1S/C18H21N5OS/c1-13-6-9-25-17(13)11-20-16-5-3-4-15(10-16)18(24)19-7-8-23-12-14(2)21-22-23/h3-6,9-10,12,20H,7-8,11H2,1-2H3,(H,19,24)
• InChIKey: MNFRHBRUWMLOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC Traditional name: N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• Synonyms: 3-{[(3-methyl-2-thienyl)methyl]amino}-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 112.7115 cm^3
• Polarizability: 37.133507 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.099752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6503503
• LogD (pH = 7.4): 2.6511807
• Log P: 2.6511915

供应商提供(Chembridge)

• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 2.43
• LOG S: -3.86