7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 833718
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCc2n(c(nn2)C2OCCC2)CC1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C16H18N6O2S/c23-15(11-10-21-7-9-25-16(21)17-11)20-4-3-13-18-19-14(22(13)6-5-20)12-2-1-8-24-12/h7,9-10,12H,1-6,8H2
• InChIKey: FWGGRSBXORZUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-(tetrahydrofuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.051601093
• LogD (pH = 7.4): 0.051671285
• Log P: 0.05167218
• Molar Refractivity: 104.9303 cm^3
• Polarizability: 34.434914 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.2
• LOG S: -2.95
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 2