N,6-dimethyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine-2-carboxamide

• ChemBase ID: 835442
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: c1(nnn(c1)CCN(C(=O)c1nc(ccc1)C)C)C(=O)N1CCSCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N(CCn1nnc(c1)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C17H22N6O2S/c1-13-4-3-5-14(18-13)16(24)21(2)6-7-23-12-15(19-20-23)17(25)22-8-10-26-11-9-22/h3-5,12H,6-11H2,1-2H3
• InChIKey: ZWUICXIMRGXGDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine-2-carboxamide
• IUPAC Traditional name: N,6-dimethyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}pyridine-2-carboxamide
• Synonyms: N,6-dimethyl-N-{2-[4-(thiomorpholin-4-ylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.46440405
• LogD (pH = 7.4): 0.46449178
• Log P: 0.46449292
• Molar Refractivity: 112.2017 cm^3
• Polarizability: 37.691467 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.73
• LOG S: -1.76
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5