5-acetyl-N-[2-(3-methylthiophen-2-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 694781
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C16H20N4O2S/c1-11-4-8-23-15(11)3-5-17-16(22)14-9-13-10-19(12(2)21)6-7-20(13)18-14/h4,8-9H,3,5-7,10H2,1-2H3,(H,17,22)
• InChIKey: UTOSJLYMJJPINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(3-methylthiophen-2-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(3-methylthiophen-2-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-acetyl-N-[2-(3-methyl-2-thienyl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.057023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.217476
• LogD (pH = 7.4): 1.2174768
• Log P: 1.217477
• 摩尔折射率: 100.696 cm^3
• 极化性: 33.40792 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.95
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4