N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-3-methylthiophene-2-carboxamide

• ChemBase ID: 514891
• Molecular Formular: C20H21ClN4O2S2
• Molecular Mass: 448.98934
• Monoisotopic Mass: 448.07944561
• SMILES: n1(c(nnc1CCNC(=O)c1c(ccs1)C)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2sccc2C)nnc1SCC(=C)Cl
• InChI: InChI=1S/C20H21ClN4O2S2/c1-13-9-11-28-18(13)19(26)22-10-8-17-23-24-20(29-12-14(2)21)25(17)15-4-6-16(27-3)7-5-15/h4-7,9,11H,2,8,10,12H2,1,3H3,(H,22,26)
• InChIKey: XBWKXXCNJSWVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)-3-methylthiophene-2-carboxamide
• Synonyms: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1743274
• LogD (pH = 7.4): 4.174353
• Log P: 4.1743536
• Molar Refractivity: 131.5453 cm^3
• Polarizability: 45.796215 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.32
• LOG S: -7.14
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8