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

• ChemBase ID: 782810
• Molecular Formular: C24H25ClN6OS
• Molecular Mass: 481.0129
• Monoisotopic Mass: 480.14990813
• SMILES: n1(c(nnc1CNC(=O)c1c(n2nccc2)cccc1)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccccc2n2cccn2)nnc1SCc1ccccc1Cl)C
• InChI: InChI=1S/C24H25ClN6OS/c1-17(2)15-30-22(28-29-24(30)33-16-18-8-3-5-10-20(18)25)14-26-23(32)19-9-4-6-11-21(19)31-13-7-12-27-31/h3-13,17H,14-16H2,1-2H3,(H,26,32)
• InChIKey: OOFJAWBDGWVLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.940953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.857201
• LogD (pH = 7.4): 4.8572836
• Log P: 4.8572845
• Molar Refractivity: 135.8451 cm^3
• Polarizability: 51.270557 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: 4.31
• LOG S: -7.97
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8