12-chloro-9-(2-chlorophenyl)-3-(2H3)methyl(7,7-2H2)-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-8-ium-8-olate

• ChemBase编号: 178885
• 分子式: C17H12Cl2N4O
• 平均质量: 359.20938
• 单一同位素质量: 358.03881638
• SMILES: C1(=[N+](Cc2n(c3c1cc(cc3)Cl)c(nn2)C)[O-])c1c(cccc1)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=[N+]([O-])Cc1n2c(C)nn1)c1ccccc1Cl
• InChI: InChI=1S/C17H12Cl2N4O/c1-10-20-21-16-9-22(24)17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
• InChIKey: NJKJCWNIWHEYCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-chloro-9-(2-chlorophenyl)-3-(^2H₃)methyl(7,7-^2H₂)-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-8-ium-8-olate
• IUPAC传统名: 12-chloro-9-(2-chlorophenyl)-3-(^2H₃)methyl(7,7-^2H₂)-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-8-ium-8-olate
• 别名: 8-Chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-d5 5-Oxide; Triazolam-d5 N-Oxide

登记号

• PubChem SID: 164234795
• PubChem CID: 71752674

理论计算性质

• Acid pKa: 17.334661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1303861
• LogD (pH = 7.4): 1.1305974
• Log P: 1.1306
• 摩尔折射率: 107.1409 cm^3
• 极化性: 35.93738 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dimethyl Sulfoxide; Methanol
• 外观: White Solid

安全信息

• 保存条件: -20°C Freezer, Under inert atmosphere

详细说明

Toronto Research Chemicals - T767387

Triazolam-d5 derivative. Used as immunosuppressant of killer T-cell in Crohn’s disease treatment.