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

• ChemBase ID: 487968
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)C)SCc1ncccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C18H19N5OS/c1-13-6-8-14(9-7-13)17(24)20-11-16-21-22-18(23(16)2)25-12-15-5-3-4-10-19-15/h3-10H,11-12H2,1-2H3,(H,20,24)
• InChIKey: ICKHJEJUIOWQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.0689683
• LogD (pH = 7.4): 2.0924747
• Log P: 2.0927835
• Molar Refractivity: 101.3949 cm^3
• Polarizability: 37.664875 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.054331
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.57
• LOG S: -5.93
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1