2-(pyridin-2-ylsulfanyl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 787757
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(nn2c(c1)CN(C(=O)CSc1ncccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)CSc1ccccn1
• InChI: InChI=1S/C18H21N5O2S/c24-17(13-26-16-5-1-2-6-19-16)22-9-10-23-14(12-22)11-15(20-23)18(25)21-7-3-4-8-21/h1-2,5-6,11H,3-4,7-10,12-13H2
• InChIKey: VBXHWVQCOPPENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-ylsulfanyl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 2-(pyridin-2-ylsulfanyl)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-[(pyridin-2-ylthio)acetyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 18.713348
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7729084
• LogD (pH = 7.4): 0.7757206
• Log P: 0.77575654
• 摩尔折射率: 112.2866 cm^3
• 极化性: 38.093513 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.4
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4