4-({5-methanesulfonyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 537400
• 分子式: C13H19F3N4O3S
• 平均质量: 368.3751696
• 单一同位素质量: 368.11299615
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN2CC(C(F)(F)F)OCC2)CC1)C
• Canonical SMILES: FC(C1OCCN(C1)Cc1nn2c(c1)CN(CC2)S(=O)(=O)C)(F)F
• InChI: InChI=1S/C13H19F3N4O3S/c1-24(21,22)19-2-3-20-11(8-19)6-10(17-20)7-18-4-5-23-12(9-18)13(14,15)16/h6,12H,2-5,7-9H2,1H3
• InChIKey: MLELCWKZMOUPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-methanesulfonyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-({5-methanesulfonyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(trifluoromethyl)morpholine
• 别名: 5-(methylsulfonyl)-2-{[2-(trifluoromethyl)-4-morpholinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40462437
• LogD (pH = 7.4): -0.3683393
• Log P: -0.3678565
• 摩尔折射率: 91.5001 cm^3
• 极化性: 31.182842 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.57
• LOG S: -1.7
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3