2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

• ChemBase编号: 373574
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S1(=O)(=O)CC(CC(=O)NCc2nn3c(c2)CN(CC3)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C17H28N4O3S/c1-13(2)10-20-4-5-21-16(11-20)8-15(19-21)9-18-17(22)7-14-3-6-25(23,24)12-14/h8,13-14H,3-7,9-12H2,1-2H3,(H,18,22)
• InChIKey: NBEKBZIYEPEBQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.138747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0245068
• LogD (pH = 7.4): -1.2562118
• Log P: -0.51678145
• 摩尔折射率: 108.5541 cm^3
• 极化性: 38.32348 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.1
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6