N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 656845
• Molecular Formular: C20H25N5OS2
• Molecular Mass: 415.5754
• Monoisotopic Mass: 415.15005245
• SMILES: n1(c(nnc1CCNC(=O)Cc1nc(sc1)c1ccccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H25N5OS2/c1-14(2)12-28-20-24-23-17(25(20)3)9-10-21-18(26)11-16-13-27-19(22-16)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3,(H,21,26)
• InChIKey: VVBIKOIPBXTHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.28409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7293334
• LogD (pH = 7.4): 3.7295372
• Log P: 3.7295399
• Molar Refractivity: 126.7548 cm^3
• Polarizability: 44.68004 Å^3
• Polar Surface Area: 72.7 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: 1.86
• LOG S: -6.88
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8