N-(3-methoxyphenyl)-1-{2-[2-(pyridin-2-ylsulfanyl)acetamido]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 538328
• Molecular Formular: C19H20N6O3S
• Molecular Mass: 412.4655
• Monoisotopic Mass: 412.13175953
• SMILES: c1(nnn(c1)CCNC(=O)CSc1ncccc1)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nnn(c1)CCNC(=O)CSc1ccccn1
• InChI: InChI=1S/C19H20N6O3S/c1-28-15-6-4-5-14(11-15)22-19(27)16-12-25(24-23-16)10-9-20-17(26)13-29-18-7-2-3-8-21-18/h2-8,11-12H,9-10,13H2,1H3,(H,20,26)(H,22,27)
• InChIKey: HFZGIMQOUYQIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-1-{2-[2-(pyridin-2-ylsulfanyl)acetamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-1-{2-[2-(pyridin-2-ylsulfanyl)acetamido]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3-methoxyphenyl)-1-(2-{[(2-pyridinylthio)acetyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.79
• LOG S: -4.41
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7

JChem

• LogD (pH = 5.5): 1.7275513
• LogD (pH = 7.4): 1.7303255
• Log P: 1.7303998
• Molar Refractivity: 122.8987 cm^3
• Polarizability: 41.776165 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 11.430271
• H Acceptors: 6
• H Donor: 2