1-cyclohexyl-5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 441494
• Molecular Formular: C18H28N6S
• Molecular Mass: 360.52012
• Monoisotopic Mass: 360.20961593
• SMILES: c1(c2c3c([nH]n2)CCN(C3)C)n(nc(n1)CCSC)C1CCCCC1
• Canonical SMILES: CSCCc1nn(c(n1)c1n[nH]c2c1CN(C)CC2)C1CCCCC1
• InChI: InChI=1S/C18H28N6S/c1-23-10-8-15-14(12-23)17(21-20-15)18-19-16(9-11-25-2)22-24(18)13-6-4-3-5-7-13/h13H,3-12H2,1-2H3,(H,20,21)
• InChIKey: NBKFOGXRHILISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-cyclohexyl-5-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• Synonyms: 3-{1-cyclohexyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.345132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10421797
• LogD (pH = 7.4): 1.8284839
• Log P: 3.2374692
• Molar Refractivity: 127.1125 cm^3
• Polarizability: 40.17087 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -2.96
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5