2-(2H-1,3-benzodioxol-5-yl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase ID: 690780
• Molecular Formular: C23H24N4O3S
• Molecular Mass: 436.52666
• Monoisotopic Mass: 436.15691165
• SMILES: n1(c(nnc1CNC(=O)Cc1cc2c(OCO2)cc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)Cc2ccc3c(c2)OCO3)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C23H24N4O3S/c1-3-9-27-21(25-26-23(27)31-14-18-6-4-5-16(2)10-18)13-24-22(28)12-17-7-8-19-20(11-17)30-15-29-19/h3-8,10-11H,1,9,12-15H2,2H3,(H,24,28)
• InChIKey: MNEOHHFSRCAAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]acetamide
• Synonyms: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(1,3-benzodioxol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.878188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7711627
• LogD (pH = 7.4): 3.7711868
• Log P: 3.7711885
• Molar Refractivity: 122.9566 cm^3
• Polarizability: 46.60657 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.83
• LOG S: -5.62
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 9