N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 544063
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1nn2c(c1)CN(CC2)C(C)C
• InChI: InChI=1S/C17H24N4O2S/c1-12(2)20-6-7-21-13(11-20)9-14(19-21)17(22)18-10-15(23-3)16-5-4-8-24-16/h4-5,8-9,12,15H,6-7,10-11H2,1-3H3,(H,18,22)
• InChIKey: RGXSSTVYYSNJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-isopropyl-N-[2-methoxy-2-(2-thienyl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.022611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.075835
• LogD (pH = 7.4): 1.9383123
• Log P: 1.9746746
• 摩尔折射率: 106.3993 cm^3
• 极化性: 36.232887 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6