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

• ChemBase ID: 558860
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(SCCc2ccccc2)nnc1CNC(=O)c1ccccn1)C
• InChI: InChI=1S/C21H25N5OS/c1-16(2)15-26-19(14-23-20(27)18-10-6-7-12-22-18)24-25-21(26)28-13-11-17-8-4-3-5-9-17/h3-10,12,16H,11,13-15H2,1-2H3,(H,23,27)
• InChIKey: XTQDBYSEVTXWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}pyridine-2-carboxamide
• IUPAC Traditional name: N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}pyridine-2-carboxamide
• Synonyms: N-({4-isobutyl-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.401752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.624215
• LogD (pH = 7.4): 3.6242602
• Log P: 3.6242607
• Molar Refractivity: 114.9047 cm^3
• Polarizability: 43.19479 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: 3.15
• LOG S: -6.48
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8