N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 476990
• Molecular Formular: C19H20ClN5OS2
• Molecular Mass: 433.978
• Monoisotopic Mass: 433.07977997
• SMILES: n1(c(nnc1SCC(=C)Cl)C(NC(=O)c1nc(sc1)C)Cc1ccccc1)C
• Canonical SMILES: ClC(=C)CSc1nnc(n1C)C(NC(=O)c1csc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C19H20ClN5OS2/c1-12(20)10-28-19-24-23-17(25(19)3)15(9-14-7-5-4-6-8-14)22-18(26)16-11-27-13(2)21-16/h4-8,11,15H,1,9-10H2,2-3H3,(H,22,26)
• InChIKey: LMAODGROBGDDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.587719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4035215
• LogD (pH = 7.4): 3.403549
• Log P: 3.4035492
• Molar Refractivity: 116.7447 cm^3
• Polarizability: 43.509865 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -6.59
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8