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

• ChemBase ID: 626717
• Molecular Formular: C23H26N4O3S
• Molecular Mass: 438.54254
• Monoisotopic Mass: 438.17256171
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCCc1ccccc1)C
• InChI: InChI=1S/C23H26N4O3S/c1-16(2)14-27-21(25-26-23(27)31-11-10-17-6-4-3-5-7-17)13-24-22(28)18-8-9-19-20(12-18)30-15-29-19/h3-9,12,16H,10-11,13-15H2,1-2H3,(H,24,28)
• InChIKey: SFLYFNSQONNLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({4-isobutyl-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0792875
• LogD (pH = 7.4): 4.0793157
• Log P: 4.079316
• Molar Refractivity: 123.2005 cm^3
• Polarizability: 46.559387 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: 3.33
• LOG S: -6.37
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8