2-({3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1H-indole

• ChemBase ID: 527676
• Molecular Formular: C24H27N5S
• Molecular Mass: 417.56968
• Monoisotopic Mass: 417.19871689
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2[nH]c3c(c2)cccc3)CCC1)C
• Canonical SMILES: Cn1c(SCc2ccccc2)nnc1C1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H27N5S/c1-28-23(26-27-24(28)30-17-18-8-3-2-4-9-18)20-11-7-13-29(15-20)16-21-14-19-10-5-6-12-22(19)25-21/h2-6,8-10,12,14,20,25H,7,11,13,15-17H2,1H3
• InChIKey: KSAASYAGMQMISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 2-({3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1H-indole
• Synonyms: 2-({3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8735323
• LogD (pH = 7.4): 3.646858
• Log P: 4.5599966
• Molar Refractivity: 126.6093 cm^3
• Polarizability: 49.14485 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -6.95
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6