8-(2,2,2-trifluoroethanesulfonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase编号: 331559
• 分子式: C9H12F3N3O2S
• 平均质量: 283.2706896
• 单一同位素质量: 283.0602323
• SMILES: S(=O)(=O)(N1Cc2n(cnc2)CCC1)CC(F)(F)F
• Canonical SMILES: FC(CS(=O)(=O)N1CCCn2c(C1)cnc2)(F)F
• InChI: InChI=1S/C9H12F3N3O2S/c10-9(11,12)6-18(16,17)15-3-1-2-14-7-13-4-8(14)5-15/h4,7H,1-3,5-6H2
• InChIKey: QBFHKJWSGKLPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2,2-trifluoroethanesulfonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-(2,2,2-trifluoroethanesulfonyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-[(2,2,2-trifluoroethyl)sulfonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 9.637042
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8159162
• LogD (pH = 7.4): -0.37690455
• Log P: -0.34249684
• 摩尔折射率: 58.6722 cm^3
• 极化性: 22.40059 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.85
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1