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

• ChemBase ID: 850906
• Molecular Formular: C24H23N5O2S
• Molecular Mass: 445.53672
• Monoisotopic Mass: 445.157246
• SMILES: n1(c(nnc1CNC(=O)c1c(OC)cccc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C24H23N5O2S/c1-31-21-10-6-5-9-20(21)23(30)26-15-22-27-28-24(32-17-19-11-13-25-14-12-19)29(22)16-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,26,30)
• InChIKey: BPLVEJPXYGOHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.97138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1603417
• LogD (pH = 7.4): 3.2705884
• Log P: 3.2722478
• Molar Refractivity: 127.8533 cm^3
• Polarizability: 48.01019 Å^3
• Polar Surface Area: 81.93 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 1.77
• LOG S: -5.56
• Polar Surface Area: 81.93 Å^2