7-[(3-methylthiophen-2-yl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 468480
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: n12c(nnc1CCN(Cc1c(ccs1)C)CC2)C1OCCC1
• Canonical SMILES: Cc1ccsc1CN1CCc2n(CC1)c(nn2)C1CCCO1
• InChI: InChI=1S/C16H22N4OS/c1-12-5-10-22-14(12)11-19-6-4-15-17-18-16(20(15)8-7-19)13-3-2-9-21-13/h5,10,13H,2-4,6-9,11H2,1H3
• InChIKey: WVVMUVLBBKVUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylthiophen-2-yl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(3-methylthiophen-2-yl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-[(3-methyl-2-thienyl)methyl]-3-(tetrahydro-2-furanyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9045037
• LogD (pH = 7.4): 0.85668993
• Log P: 1.915524
• Molar Refractivity: 89.4499 cm^3
• Polarizability: 33.45589 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.86
• LOG S: -2.43
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3