3-{2-oxo-2-[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 417548
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1Cc2n(nc(c2)CN2CCCC2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CN1CCCC1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H24N4O3S/c22-17(9-14-3-8-25(23,24)13-14)20-6-7-21-16(12-20)10-15(18-21)11-19-4-1-2-5-19/h3,8,10,14H,1-2,4-7,9,11-13H2
• InChIKey: LDHKVMCJJSSVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-oxo-2-[2-(pyrrolidin-1-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 5-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-2-(1-pyrrolidinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 14.77587
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0764425
• LogD (pH = 7.4): -1.42249
• Log P: -1.0441478
• 摩尔折射率: 107.2681 cm^3
• 极化性: 37.43651 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.37
• LOG S: -2.0
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4