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

• ChemBase编号: 352075
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C17H26N4O3S/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/h3,6,8,13-14H,4-5,7,9-12H2,1-2H3,(H,18,22)
• InChIKey: VWBPJMNSRSCAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-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-2,3-dihydro-1λ^6-thiophen-3-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-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: 14.651326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9370434
• LogD (pH = 7.4): -1.1687485
• Log P: -0.42931816
• 摩尔折射率: 108.5746 cm^3
• 极化性: 38.07719 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: -0.93
• LOG S: -2.39
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6