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

• ChemBase ID: 504506
• Molecular Formular: C17H19N5OS2
• Molecular Mass: 373.49566
• Monoisotopic Mass: 373.10310225
• SMILES: n1(c(nnc1CCNC(=O)c1c(ccs1)C)SCc1ncccc1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2sccc2C)nnc1SCc1ccccn1
• InChI: InChI=1S/C17H19N5OS2/c1-12-7-10-24-15(12)16(23)19-9-6-14-20-21-17(22(14)2)25-11-13-5-3-4-8-18-13/h3-5,7-8,10H,6,9,11H2,1-2H3,(H,19,23)
• InChIKey: PQNHPGRCGDSNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2188377
• LogD (pH = 7.4): 2.2423685
• Log P: 2.2426775
• Molar Refractivity: 102.9842 cm^3
• Polarizability: 38.19787 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: 0.14
• LOG S: -6.28
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7