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

• ChemBase ID: 420695
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: n1(c2nc(C(=O)NCCCSC3CCCCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCCCSC1CCCCC1
• InChI: InChI=1S/C17H23N5OS/c23-17(18-10-5-11-24-14-6-2-1-3-7-14)15-8-4-9-16(21-15)22-12-19-20-13-22/h4,8-9,12-14H,1-3,5-7,10-11H2,(H,18,23)
• InChIKey: ODUYNOQEUBEHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexylsulfanyl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexylsulfanyl)propyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-[3-(cyclohexylthio)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.986778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2127595
• LogD (pH = 7.4): 2.21286
• Log P: 2.2128613
• Molar Refractivity: 108.9322 cm^3
• Polarizability: 36.723724 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.49
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7