1-{2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one

• ChemBase编号: 545921
• 分子式: C15H19F3N4O2
• 平均质量: 344.3321696
• 单一同位素质量: 344.14601053
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1C(C(F)(F)F)CCC1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C15H19F3N4O2/c1-10(23)20-5-3-7-22-11(9-20)8-12(19-22)14(24)21-6-2-4-13(21)15(16,17)18/h8,13H,2-7,9H2,1H3
• InChIKey: GSUWRMJKOOURIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• 别名: 5-acetyl-2-{[2-(trifluoromethyl)pyrrolidin-1-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48233548
• LogD (pH = 7.4): 0.4823364
• Log P: 0.48233643
• 摩尔折射率: 91.7103 cm^3
• 极化性: 29.486393 Å^3
• 极化表面积: 58.44 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: -0.44
• LOG S: -2.64
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 1