N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-N'-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase ID: 344526
• Molecular Formular: C18H25N5O3S
• Molecular Mass: 391.4878
• Monoisotopic Mass: 391.16781069
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: COCCCn1cnnc1CNC(=O)CCC(=O)Nc1ccccc1SC
• InChI: InChI=1S/C18H25N5O3S/c1-26-11-5-10-23-13-20-22-16(23)12-19-17(24)8-9-18(25)21-14-6-3-4-7-15(14)27-2/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,19,24)(H,21,25)
• InChIKey: MDDZCONRTHOVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-N'-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC Traditional name: N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-N'-[2-(methylsulfanyl)phenyl]succinamide
• Synonyms: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-N'-[2-(methylthio)phenyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.894878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.03602931
• LogD (pH = 7.4): 0.03614493
• Log P: 0.036147702
• Molar Refractivity: 109.2083 cm^3
• Polarizability: 40.374332 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.54
• LOG S: -2.91
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 11