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

• ChemBase ID: 864684
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)C)SCc1ncccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C19H21N5OS/c1-14-6-8-15(9-7-14)18(25)21-12-10-17-22-23-19(24(17)2)26-13-16-5-3-4-11-20-16/h3-9,11H,10,12-13H2,1-2H3,(H,21,25)
• InChIKey: SBTBQERDIVMNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3059561
• LogD (pH = 7.4): 2.329487
• Log P: 2.329796
• Molar Refractivity: 106.0943 cm^3
• Polarizability: 39.505737 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -6.43
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7