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

• ChemBase ID: 694379
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: n1(c(nnc1CNC(=O)C(C)C)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C20H23N5OS/c1-15(2)19(26)22-12-18-23-24-20(27-14-17-8-10-21-11-9-17)25(18)13-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,22,26)
• InChIKey: GQXUQWZKJHEGNL-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-methylpropanamide
• IUPAC Traditional name: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-methylpropanamide
• Synonyms: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.159817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7073605
• LogD (pH = 7.4): 2.8176067
• Log P: 2.8192668
• Molar Refractivity: 109.921 cm^3
• Polarizability: 41.63809 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -3.82
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7