8-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 709666
• 分子式: C15H16F3N5O2S
• 平均质量: 387.3800496
• 单一同位素质量: 387.09768044
• SMILES: c12c(nn(c1sc(c2)C(=O)N1CC2N(CC1)CCNC2=O)C)C(F)(F)F
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C15H16F3N5O2S/c1-21-14-8(11(20-21)15(16,17)18)6-10(26-14)13(25)23-5-4-22-3-2-19-12(24)9(22)7-23/h6,9H,2-5,7H2,1H3,(H,19,24)
• InChIKey: FSPSKEVRKZZURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 12.582547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0174954
• LogD (pH = 7.4): 1.0319366
• Log P: 1.0321276
• 摩尔折射率: 98.2069 cm^3
• 极化性: 32.801334 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.04
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 1