2-[(3-methoxyphenyl)sulfanyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 734548
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n12nc(cc1CNCC2)CNC(=O)CSc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)SCC(=O)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C16H20N4O2S/c1-22-14-3-2-4-15(8-14)23-11-16(21)18-9-12-7-13-10-17-5-6-20(13)19-12/h2-4,7-8,17H,5-6,9-11H2,1H3,(H,18,21)
• InChIKey: SEDXFCHAZPRMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)sulfanyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-[(3-methoxyphenyl)sulfanyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-[(3-methoxyphenyl)thio]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.525925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5271327
• LogD (pH = 7.4): 0.1411945
• Log P: 0.56780463
• 摩尔折射率: 102.3815 cm^3
• 极化性: 35.2703 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 0.07
• LOG S: -2.99
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6