N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase ID: 520872
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: n1(c(nnc1)CCNC(=O)c1cc(NCc2sccc2)ccc1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)c1cccc(c1)NCc1cccs1
• InChI: InChI=1S/C19H23N5O2S/c1-26-10-9-24-14-22-23-18(24)7-8-20-19(25)15-4-2-5-16(12-15)21-13-17-6-3-11-27-17/h2-6,11-12,14,21H,7-10,13H2,1H3,(H,20,25)
• InChIKey: MEJQTSCEGRVTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-3-[(thiophen-2-ylmethyl)amino]benzamide
• Synonyms: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-[(2-thienylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.116512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2891159
• LogD (pH = 7.4): 1.2901132
• Log P: 1.290126
• Molar Refractivity: 109.4796 cm^3
• Polarizability: 39.765656 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -3.59
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 10