2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase ID: 341408
• Molecular Formular: C22H25N5O3S
• Molecular Mass: 439.5306
• Monoisotopic Mass: 439.16781069
• SMILES: n1(c(nnc1CNC(=O)Cc1cc2c(OCO2)cc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)Cc2ccc3c(c2)OCO3)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C22H25N5O3S/c1-15(2)12-27-20(25-26-22(27)31-13-16-5-7-23-8-6-16)11-24-21(28)10-17-3-4-18-19(9-17)30-14-29-18/h3-9,15H,10-14H2,1-2H3,(H,24,28)
• InChIKey: SDGHOSPFXXSOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.802442
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4412398
• LogD (pH = 7.4): 2.5514872
• Log P: 2.553148
• Molar Refractivity: 120.34 cm^3
• Polarizability: 45.962082 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.52
• LOG S: -4.93
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 8