N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 357112
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: n1(c2cc(C(=O)N(CCCSc3ccc(cc3)C)C)ccn2)cnnc1
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C19H21N5OS/c1-15-4-6-17(7-5-15)26-11-3-10-23(2)19(25)16-8-9-20-18(12-16)24-13-21-22-14-24/h4-9,12-14H,3,10-11H2,1-2H3
• InChIKey: JMUXLNFILZIGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3499615
• LogD (pH = 7.4): 2.3502734
• Log P: 2.3502774
• Molar Refractivity: 118.0547 cm^3
• Polarizability: 39.569363 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -3.21
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7