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

• ChemBase ID: 435367
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCC(C)C)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C18H26N4O2S/c1-13(2)12-25-18-21-20-16(22(18)3)11-19-17(23)10-9-14-7-5-6-8-15(14)24-4/h5-8,13H,9-12H2,1-4H3,(H,19,23)
• InChIKey: YIXYUAZZDAXHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3783655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7099807
• LogD (pH = 7.4): 2.7100105
• Log P: 2.7100112
• Molar Refractivity: 103.1816 cm^3
• Polarizability: 39.150166 Å^3
• Polar Surface Area: 69.04 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: 1.59
• LOG S: -5.17
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7