(6,6,7,7,8,8-2H6)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine

• ChemBase编号: 176276
• 分子式: C6H10N4
• 平均质量: 138.1704
• 单一同位素质量: 138.09054634
• SMILES: c12n(CCCCC1)nnn2
• Canonical SMILES: C1CCn2c(CC1)nnn2
• InChI: InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2
• InChIKey: CWRVKFFCRWGWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6,6,7,7,8,8-^2H₆)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine
• IUPAC传统名: (6,6,7,7,8,8-^2H₆)-5H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine
• 别名: 6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepine-d6; 1,2,3,3a-Tetrazacyclohepta-8a,2-cyclopentadiene-d6; 1,5-Pentamethylenetetrazole-d6; 6,7,8,9-Tetrahydro-5H-tetrazoloazepine-d6; 7,8,9,10-Tetrazabicyclo[5.3.0]-8,10-decadiene-d6; Angiazol-d6; Cardiazol-d6; Cardiazole-d6; Cardiol-d6; Korazole-d6; Leptazol-d6; Pentavet-d6; Pentazol-d6; Ventrazol-d6; Yetrazol-d6; Pentylenetetrazole-d6

登记号

• PubChem SID: 164232186
• PubChem CID: 71751491

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59191626
• LogD (pH = 7.4): 0.59191674
• Log P: 0.59191674
• 摩尔折射率: 50.0726 cm^3
• 极化性: 13.748795 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P227502

Labelled Pentylenetetrazole (P227500). Non-specific CNS stimulant; convulsant; narcotic antagonist.

参考文献

• Goldenthal, et al.: Toxicol. Appl. Pharmacol., 18, 185 (1971)