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

• ChemBase ID: 491758
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: n1(c(nnc1CNC(=O)CCc1ccc(cc1)C)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C18H26N4OS/c1-13(2)12-24-18-21-20-16(22(18)4)11-19-17(23)10-9-15-7-5-14(3)6-8-15/h5-8,13H,9-12H2,1-4H3,(H,19,23)
• InChIKey: PVIIQWHEGIYZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3810732
• LogD (pH = 7.4): 3.3811033
• Log P: 3.381104
• Molar Refractivity: 101.7596 cm^3
• Polarizability: 38.39159 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -5.71
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7