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

• ChemBase ID: 546198
• Molecular Formular: C22H25ClN4O4S
• Molecular Mass: 476.9763
• Monoisotopic Mass: 476.12850398
• SMILES: n1(c(nnc1CCNC(=O)c1cc(c(c(c1)OC)OC)OC)SCc1cc(Cl)ccc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN4O4S/c1-27-19(25-26-22(27)32-13-14-6-5-7-16(23)10-14)8-9-24-21(28)15-11-17(29-2)20(31-4)18(12-15)30-3/h5-7,10-12H,8-9,13H2,1-4H3,(H,24,28)
• InChIKey: UYQPVOJFDLKYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4,5-trimethoxybenzamide
• Synonyms: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-3,4,5-trimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.362913
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2911074
• LogD (pH = 7.4): 3.2911613
• Log P: 3.291162
• Molar Refractivity: 127.8282 cm^3
• Polarizability: 48.1182 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.65
• LOG S: -7.22
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 7