N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)pyridine-2-carboxamide

• ChemBase ID: 706677
• Molecular Formular: C19H18ClN5O2S
• Molecular Mass: 415.89652
• Monoisotopic Mass: 415.08697352
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2ccccn2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C19H18ClN5O2S/c1-13(20)12-28-19-24-23-17(11-22-18(26)16-5-3-4-10-21-16)25(19)14-6-8-15(27-2)9-7-14/h3-10H,1,11-12H2,2H3,(H,22,26)
• InChIKey: XNROPEQXSKTOIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)pyridine-2-carboxamide
• Synonyms: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6791852
• LogD (pH = 7.4): 2.6792154
• Log P: 2.679216
• Molar Refractivity: 122.3859 cm^3
• Polarizability: 42.625362 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.85
• LOG S: -6.08
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7