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

• ChemBase ID: 852370
• Molecular Formular: C26H27N5O2S
• Molecular Mass: 473.58988
• Monoisotopic Mass: 473.18854613
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C26H27N5O2S/c1-33-23-10-6-5-9-22(23)11-12-25(32)28-17-24-29-30-26(34-19-21-13-15-27-16-14-21)31(24)18-20-7-3-2-4-8-20/h2-10,13-16H,11-12,17-19H2,1H3,(H,28,32)
• InChIKey: MXFQWTXDWNJFRT-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)-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3-(2-methoxyphenyl)propanamide
• Synonyms: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.200962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5850756
• LogD (pH = 7.4): 3.695322
• Log P: 3.696982
• Molar Refractivity: 136.5057 cm^3
• Polarizability: 51.908554 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.77
• LOG S: -5.54
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 10