(1-benzothiophen-2-ylmethyl)(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase ID: 834194
• Molecular Formular: C19H24N4OS2
• Molecular Mass: 388.55006
• Monoisotopic Mass: 388.13915341
• SMILES: n1(c(nnc1SC)CN(Cc1sc2c(c1)cccc2)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C19H24N4OS2/c1-22(12-16-10-14-6-3-4-8-17(14)26-16)13-18-20-21-19(25-2)23(18)11-15-7-5-9-24-15/h3-4,6,8,10,15H,5,7,9,11-13H2,1-2H3
• InChIKey: FDFQHBDRPUFYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• Synonyms: (1-benzothien-2-ylmethyl)methyl{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4479675
• LogD (pH = 7.4): 3.530106
• Log P: 3.596557
• Molar Refractivity: 110.2191 cm^3
• Polarizability: 43.071846 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -4.28
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6