2-(2-ethyl-1H-imidazol-1-yl)-1-[2-(thiomorpholin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 490271
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c12n(nc(c1)CN1CCSCC1)CCN(C(=O)Cn1c(ncc1)CC)C2
• Canonical SMILES: CCc1nccn1CC(=O)N1CCn2c(C1)cc(n2)CN1CCSCC1
• InChI: InChI=1S/C18H26N6OS/c1-2-17-19-3-4-22(17)14-18(25)23-5-6-24-16(13-23)11-15(20-24)12-21-7-9-26-10-8-21/h3-4,11H,2,5-10,12-14H2,1H3
• InChIKey: AWOHGIVQFWWOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[2-(thiomorpholin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[2-(thiomorpholin-4-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-[(2-ethyl-1H-imidazol-1-yl)acetyl]-2-(4-thiomorpholinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.692824
• LogD (pH = 7.4): 0.0814767
• Log P: 0.30528203
• 摩尔折射率: 115.4824 cm^3
• 极化性: 39.90948 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.91
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5