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

• ChemBase ID: 860729
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: n1(c(nnc1)SCCNC(=O)CCc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCCSc1nncn1C
• InChI: InChI=1S/C15H18N4O3S/c1-19-9-17-18-15(19)23-7-6-16-14(20)5-3-11-2-4-12-13(8-11)22-10-21-12/h2,4,8-9H,3,5-7,10H2,1H3,(H,16,20)
• InChIKey: RYUBIFMKCOOWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.94517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0946517
• LogD (pH = 7.4): 1.094785
• Log P: 1.0947866
• Molar Refractivity: 89.0445 cm^3
• Polarizability: 33.62125 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -2.88
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7