N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 763498
• Molecular Formular: C15H15N5OS
• Molecular Mass: 313.3775
• Monoisotopic Mass: 313.09973113
• SMILES: n1(c2ncc(C(=O)N(Cc3c(ccs3)C)C)cc2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)n1cnnc1)Cc1sccc1C
• InChI: InChI=1S/C15H15N5OS/c1-11-5-6-22-13(11)8-19(2)15(21)12-3-4-14(16-7-12)20-9-17-18-10-20/h3-7,9-10H,8H2,1-2H3
• InChIKey: SYPLVMCJMXCWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-methyl-N-[(3-methyl-2-thienyl)methyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.29
• LOG S: -3.04
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.6011032
• LogD (pH = 7.4): 1.601507
• Log P: 1.6015121
• Molar Refractivity: 97.7947 cm^3
• Polarizability: 31.525291 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4