N-(2-{1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}quinolin-6-yl)acetamide

• ChemBase ID: 681566
• Molecular Formular: C19H18N6OS
• Molecular Mass: 378.45082
• Monoisotopic Mass: 378.12628023
• SMILES: c1(nnn(c1)Cc1nc(cs1)CC)c1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CCc1csc(n1)Cn1nnc(c1)c1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C19H18N6OS/c1-3-14-11-27-19(21-14)10-25-9-18(23-24-25)17-6-4-13-8-15(20-12(2)26)5-7-16(13)22-17/h4-9,11H,3,10H2,1-2H3,(H,20,26)
• InChIKey: HZLSXRQBBJVYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}quinolin-6-yl)acetamide
• IUPAC Traditional name: N-(2-{1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1,2,3-triazol-4-yl}quinolin-6-yl)acetamide
• Synonyms: N-(2-{1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}quinolin-6-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1223545
• LogD (pH = 7.4): 3.122853
• Log P: 3.1228595
• Molar Refractivity: 114.8613 cm^3
• Polarizability: 41.43986 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.65
• LOG S: -4.22
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5