7-(1-benzothiophen-2-ylmethyl)-3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 673881
• Molecular Formular: C22H22N4S
• Molecular Mass: 374.50188
• Monoisotopic Mass: 374.15651772
• SMILES: n12c(nnc1CCN(Cc1sc3c(c1)cccc3)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H22N4S/c1-2-6-17(7-3-1)14-22-24-23-21-10-11-25(12-13-26(21)22)16-19-15-18-8-4-5-9-20(18)27-19/h1-9,15H,10-14,16H2
• InChIKey: HFFQIHXAQZULRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-2-ylmethyl)-3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(1-benzothiophen-2-ylmethyl)-3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(1-benzothien-2-ylmethyl)-3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9340414
• LogD (pH = 7.4): 2.6656704
• Log P: 3.8883932
• Molar Refractivity: 111.6252 cm^3
• Polarizability: 43.25157 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.92
• LOG S: -4.61
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4