N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 670404
• Molecular Formular: C23H23ClN6OS
• Molecular Mass: 466.98632
• Monoisotopic Mass: 466.13425807
• SMILES: n1(c(nnc1CNC(=O)Cn1nc(cc1)C)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C23H23ClN6OS/c1-17-11-12-29(28-17)15-22(31)25-13-21-26-27-23(30(21)14-18-7-3-2-4-8-18)32-16-19-9-5-6-10-20(19)24/h2-12H,13-16H2,1H3,(H,25,31)
• InChIKey: VCWIXWWIHIXRRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide
• Synonyms: N-({4-benzyl-5-[(2-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(3-methyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.121404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6303554
• LogD (pH = 7.4): 3.631248
• Log P: 3.6312668
• Molar Refractivity: 140.6751 cm^3
• Polarizability: 48.894894 Å^3
• Polar Surface Area: 77.63 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: 2.31
• LOG S: -6.21
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 9